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

• ChemBase编号: 522863
• 分子式: C15H19N5O4S
• 平均质量: 365.40746
• 单一同位素质量: 365.11577511
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2ncccc2O)CCC1)C
• Canonical SMILES: O=C(c1ncccc1O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H19N5O4S/c1-25(23,24)19-6-3-7-20-12(10-19)8-11(18-20)9-17-15(22)14-13(21)4-2-5-16-14/h2,4-5,8,21H,3,6-7,9-10H2,1H3,(H,17,22)
• InChIKey: OYCFERBBEQVZSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5371175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7362157
• LogD (pH = 7.4): -0.96315515
• Log P: -0.7322543
• 摩尔折射率: 101.6677 cm^3
• 极化性: 35.043575 Å^3
• 极化表面积: 117.42 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: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.2
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 3