2-hydroxy-3,5-bis(propan-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase编号: 330169
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(c(cc(c1)C(C)C)C(C)C)O)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: CC(c1cc(C(C)C)c(c(c1)C(=O)NCc1nn2c(c1)CNCCC2)O)C
• InChI: InChI=1S/C21H30N4O2/c1-13(2)15-8-18(14(3)4)20(26)19(9-15)21(27)23-11-16-10-17-12-22-6-5-7-25(17)24-16/h8-10,13-14,22,26H,5-7,11-12H2,1-4H3,(H,23,27)
• InChIKey: OBFSQIKFNGHGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3,5-bis(propan-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• IUPAC传统名: 2-hydroxy-3,5-diisopropyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• 别名: 2-hydroxy-3,5-diisopropyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.138531
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.607224
• LogD (pH = 7.4): 2.2307997
• Log P: 3.0319023
• 摩尔折射率: 119.4113 cm^3
• 极化性: 40.979336 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 3
• Log P: 3.45
• LOG S: -4.27
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5