N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 477480
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2c3c(CC2)cccc3)CCC1)C
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C19H24N4O3S/c1-27(25,26)22-9-4-10-23-16(13-22)11-15(21-23)12-20-19(24)18-8-7-14-5-2-3-6-17(14)18/h2-3,5-6,11,18H,4,7-10,12-13H2,1H3,(H,20,24)
• InChIKey: ILYAOOJDSNZZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6314125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32595205
• LogD (pH = 7.4): 0.32597965
• Log P: 0.32598022
• 摩尔折射率: 114.0806 cm^3
• 极化性: 40.2267 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.48
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3