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

• ChemBase编号: 462373
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c3ncc[nH]3)cccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C19H19N5O3/c1-27-19(26)16-11-13-12-23(9-4-10-24(13)22-16)18(25)15-6-3-2-5-14(15)17-20-7-8-21-17/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,20,21)
• InChIKey: RNGWMAPJIMXYLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76210326
• LogD (pH = 7.4): 1.3087021
• Log P: 1.3276348
• 摩尔折射率: 120.9294 cm^3
• 极化性: 37.73758 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.13
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4