3-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-[(1R)-1-cyclohexylethyl]urea

• ChemBase ID: 844663
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)N[C@@H](C1CCCCC1)C)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(N[C@@H](C1CCCCC1)C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H31N5O2/c1-14(16-7-4-3-5-8-16)21-19(26)20-12-17-11-18-13-23(15(2)25)9-6-10-24(18)22-17/h11,14,16H,3-10,12-13H2,1-2H3,(H2,20,21,26)/t14-/m1/s1
• InChIKey: BFPZDXPGUFFSKD-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-[(1R)-1-cyclohexylethyl]urea
• IUPAC Traditional name: 3-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-[(1R)-1-cyclohexylethyl]urea
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N'-[(1R)-1-cyclohexylethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.788805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82488024
• LogD (pH = 7.4): 0.82490826
• Log P: 0.8249087
• Molar Refractivity: 111.6814 cm^3
• Polarizability: 38.709206 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.13
• LOG S: -2.8
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4