4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(1-ethyl-1H-1,2,4-triazol-5-yl)benzamide

• ChemBase编号: 841718
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(NC(=O)c2ccc(CN3CC(NC(=O)C)CC3)cc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1NC(=O)c1ccc(cc1)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C18H24N6O2/c1-3-24-18(19-12-20-24)22-17(26)15-6-4-14(5-7-15)10-23-9-8-16(11-23)21-13(2)25/h4-7,12,16H,3,8-11H2,1-2H3,(H,21,25)(H,19,20,22,26)
• InChIKey: SOCJRLRHVNOXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(1-ethyl-1H-1,2,4-triazol-5-yl)benzamide
• IUPAC传统名: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-ethyl-1,2,4-triazol-3-yl)benzamide
• 别名: 4-{[3-(acetylamino)pyrrolidin-1-yl]methyl}-N-(1-ethyl-1H-1,2,4-triazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.708695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6074357
• LogD (pH = 7.4): 0.14187424
• Log P: 0.7589904
• 摩尔折射率: 112.3938 cm^3
• 极化性: 37.384953 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6