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

• ChemBase编号: 492700
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(c(cc2)C)O)CCC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-12-4-5-13(8-16(12)22)17(23)18-10-14-9-15-11-20(26(2,24)25)6-3-7-21(15)19-14/h4-5,8-9,22H,3,6-7,10-11H2,1-2H3,(H,18,23)
• InChIKey: CAGJSBWAOGMTAM-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)-4-methylbenzamide
• IUPAC传统名: 3-hydroxy-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylbenzamide
• 别名: 3-hydroxy-4-methyl-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: 9.202906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.037124652
• LogD (pH = 7.4): -0.043753542
• Log P: -0.037010856
• 摩尔折射率: 109.2378 cm^3
• 极化性: 37.639515 Å^3
• 极化表面积: 104.53 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: 2
• Log P: 0.59
• LOG S: -1.88
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3