methyl 5-{2-[(3-methylphenyl)carbamoyl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 827103
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)CC(=O)Nc1cc(ccc1)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C19H22N4O4/c1-13-5-3-6-14(9-13)20-17(24)11-18(25)22-7-4-8-23-15(12-22)10-16(21-23)19(26)27-2/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,20,24)
• InChIKey: ILIHJSRRJFJDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-[(3-methylphenyl)carbamoyl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{2-[(3-methylphenyl)carbamoyl]acetyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-{3-[(3-methylphenyl)amino]-3-oxopropanoyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.100199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4071118
• LogD (pH = 7.4): 1.407111
• Log P: 1.4071119
• 摩尔折射率: 111.8651 cm^3
• 极化性: 37.54879 Å^3
• 极化表面积: 93.53 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: 1.1
• LOG S: -2.84
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5