N-[(1R,2S)-2-phenylcyclopropyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 778773
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C20H26N4O/c1-14(2)23-9-6-10-24-16(13-23)11-19(22-24)20(25)21-18-12-17(18)15-7-4-3-5-8-15/h3-5,7-8,11,14,17-18H,6,9-10,12-13H2,1-2H3,(H,21,25)/t17-,18+/m0/s1
• InChIKey: QYIXGHBEFJYLOD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-phenylcyclopropyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(1R,2S)-2-phenylcyclopropyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-[(1R*,2S*)-2-phenylcyclopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.16132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3171009
• LogD (pH = 7.4): 1.9708307
• Log P: 2.3488295
• 摩尔折射率: 110.8263 cm^3
• 极化性: 37.97259 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4