methyl 5-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 476096
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1c(=O)[nH]c3c1cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N5O4/c1-28-18(26)15-11-13-12-22(8-4-9-24(13)21-15)17(25)7-10-23-16-6-3-2-5-14(16)20-19(23)27/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,20,27)
• InChIKey: PTHDBBCEUZPJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-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

• Acid pKa: 12.913384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69591045
• LogD (pH = 7.4): 0.69590944
• Log P: 0.6959107
• 摩尔折射率: 113.4535 cm^3
• 极化性: 38.048183 Å^3
• 极化表面积: 96.77 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: 1
• Log P: 1.14
• LOG S: -2.97
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 5