methyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 367866
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1cc(ccc1OC)OC)CCC2)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCCn2c(C1)cc(n2)C(=O)OC)OC
• InChI: InChI=1S/C18H22N4O5/c1-25-13-5-6-16(26-2)14(10-13)19-18(24)21-7-4-8-22-12(11-21)9-15(20-22)17(23)27-3/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,19,24)
• InChIKey: VDGRVKVAZLAGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-{[(2,5-dimethoxyphenyl)amino]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.625799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1595161
• LogD (pH = 7.4): 1.1594921
• Log P: 1.1595167
• 摩尔折射率: 110.2607 cm^3
• 极化性: 37.10056 Å^3
• 极化表面积: 94.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.81
• 极化表面积: 94.92 Å^2