methyl 5-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 332622
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C19H22N4O4/c1-11-16(17-13(20-11)5-3-6-15(17)24)18(25)22-7-4-8-23-12(10-22)9-14(21-23)19(26)27-2/h9,20H,3-8,10H2,1-2H3
• InChIKey: KKHNGAIODRXHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.892402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77275217
• LogD (pH = 7.4): 0.7727403
• Log P: 0.7727526
• 摩尔折射率: 111.0817 cm^3
• 极化性: 36.88426 Å^3
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.92
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3