1-[2-(dimethylamino)ethyl]-5-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 820253
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)CC(C(=O)NCc2c(n3ncnc3)cccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1ccccc1n1cncn1)C
• InChI: InChI=1S/C18H24N6O2/c1-22(2)7-8-23-11-15(9-17(23)25)18(26)20-10-14-5-3-4-6-16(14)24-13-19-12-21-24/h3-6,12-13,15H,7-11H2,1-2H3,(H,20,26)
• InChIKey: AQRVDOBFWQZUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.293913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2729042
• LogD (pH = 7.4): -1.5174941
• Log P: -0.4181313
• 摩尔折射率: 100.1269 cm^3
• 极化性: 38.15613 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.45
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7