N-[(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide

• ChemBase ID: 322925
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H30N4O2S/c1-19(2)15-6-5-14(18(19)9-15)12-22-7-4-8-23-17(13-22)10-16(21-23)11-20-26(3,24)25/h5,10,15,18,20H,4,6-9,11-13H2,1-3H3/t15-,18-/m0/s1
• InChIKey: BYFXOUKOICHDJY-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide
• IUPAC Traditional name: N-[(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide
• Synonyms: N-[(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3701208
• LogD (pH = 7.4): 0.3017814
• Log P: 0.71153164
• Molar Refractivity: 115.5097 cm^3
• Polarizability: 40.930508 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -2.76
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4