methyl 5-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 327094
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1c(ncc1)C(C)C)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C18H25N5O3/c1-12(2)16-19-6-9-22(16)13(3)17(24)21-7-5-8-23-14(11-21)10-15(20-23)18(25)26-4/h6,9-10,12-13H,5,7-8,11H2,1-4H3
• InChIKey: NUBWTQKABLAUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(2-isopropylimidazol-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3316059
• LogD (pH = 7.4): 1.1496822
• Log P: 1.2822921
• 摩尔折射率: 107.6889 cm^3
• 极化性: 36.843056 Å^3
• 极化表面积: 82.25 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: 0
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5