N-({5-[(1-methyl-1H-indol-6-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase ID: 698726
• Molecular Formular: C19H25N5O2S
• Molecular Mass: 387.4991
• Monoisotopic Mass: 387.17289607
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc2n(ccc2cc1)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C19H25N5O2S/c1-22-9-6-16-5-4-15(10-19(16)22)13-23-7-3-8-24-18(14-23)11-17(21-24)12-20-27(2,25)26/h4-6,9-11,20H,3,7-8,12-14H2,1-2H3
• InChIKey: WVJCEXVOYQCNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(1-methyl-1H-indol-6-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({5-[(1-methylindol-6-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• Synonyms: N-({5-[(1-methyl-1H-indol-6-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1870222
• LogD (pH = 7.4): 0.4115299
• Log P: 0.7189755
• Molar Refractivity: 117.8698 cm^3
• Polarizability: 42.597256 Å^3
• Polar Surface Area: 72.16 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: 0.47
• LOG S: -1.42
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 4