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

• ChemBase编号: 790847
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cnccc2)CCC1)C
• Canonical SMILES: O=C(c1cccnc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H19N5O3S/c1-24(22,23)19-6-3-7-20-14(11-19)8-13(18-20)10-17-15(21)12-4-2-5-16-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,17,21)
• InChIKey: LYYBOTKYRIJJCV-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)pyridine-3-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.643581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4696418
• LogD (pH = 7.4): -1.4646043
• Log P: -1.4645394
• 摩尔折射率: 100.0588 cm^3
• 极化性: 34.379036 Å^3
• 极化表面积: 97.19 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.73
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3