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

• ChemBase编号: 667777
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C(CC(C)C)O)CCC1)C
• Canonical SMILES: CC(CC(C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)O)C
• InChI: InChI=1S/C15H26N4O4S/c1-11(2)7-14(20)15(21)16-9-12-8-13-10-18(24(3,22)23)5-4-6-19(13)17-12/h8,11,14,20H,4-7,9-10H2,1-3H3,(H,16,21)
• InChIKey: FQZYPAXKVZYIDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0954431
• LogD (pH = 7.4): -1.0954174
• Log P: -1.095415
• 摩尔折射率: 101.4149 cm^3
• 极化性: 35.73796 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.99
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5