5-[(2R)-2-hydroxy-2-phenylacetyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 314506
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H](c1ccccc1)O)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O[C@@H](C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O3/c27-20(16-8-3-1-4-9-16)22(29)25-12-7-13-26-18(15-25)14-19(24-26)21(28)23-17-10-5-2-6-11-17/h1-6,8-11,14,20,27H,7,12-13,15H2,(H,23,28)/t20-/m1/s1
• InChIKey: AMHRMWFYVWPMIG-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.197198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9747488
• LogD (pH = 7.4): 1.9747427
• Log P: 1.9747494
• 摩尔折射率: 121.7708 cm^3
• 极化性: 41.496662 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.38
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4