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

• ChemBase编号: 378917
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(C#N)ccc2)CCC1)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H19N5O3S/c1-26(24,25)21-6-3-7-22-16(12-21)9-15(20-22)11-19-17(23)14-5-2-4-13(8-14)10-18/h2,4-5,8-9H,3,6-7,11-12H2,1H3,(H,19,23)
• InChIKey: UGJWXWVEINSOGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.242257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39079896
• LogD (pH = 7.4): -0.39077115
• Log P: -0.39077073
• 摩尔折射率: 107.9373 cm^3
• 极化性: 37.08897 Å^3
• 极化表面积: 108.09 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: 0.1
• LOG S: -3.58
• 极化表面积: 108.09 Å^2
• 可自由旋转的化学键: 3