3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(3-phenylpropanamido)phenyl]propanamide

• ChemBase编号: 624501
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(n[nH]c1CCC(=O)Nc1cc(NC(=O)CCc2ccccc2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)CCc1[nH]nc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-15-22-19(26-25-15)11-13-21(28)24-18-9-5-8-17(14-18)23-20(27)12-10-16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H,23,27)(H,24,28)(H,22,25,26)
• InChIKey: OLYNDHRLYSAMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(3-phenylpropanamido)phenyl]propanamide
• IUPAC传统名: 3-(5-methyl-2H-1,2,4-triazol-3-yl)-N-[3-(3-phenylpropanamido)phenyl]propanamide
• 别名: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{3-[(3-phenylpropanoyl)amino]phenyl}propanamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 3.1992373
• LogD (pH = 7.4): 3.1940064
• Log P: 3.1994345
• 摩尔折射率: 111.3411 cm^3
• 极化性: 40.647514 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.288019
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: 1.99
• LOG S: -3.65
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4