N-(3-hydroxy-3-phenylpropyl)-N,5-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 607244
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C19H26N4O2/c1-21-10-6-11-23-16(14-21)13-17(20-23)19(25)22(2)12-9-18(24)15-7-4-3-5-8-15/h3-5,7-8,13,18,24H,6,9-12,14H2,1-2H3
• InChIKey: ZNDQQZCATQYMBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,5-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,5-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,5-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5401705
• LogD (pH = 7.4): 0.83741105
• Log P: 0.9888792
• 摩尔折射率: 110.2183 cm^3
• 极化性: 37.476677 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.6
• LOG S: -2.21
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5