N-(4-methylphenyl)-3-{[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}propanamide

• ChemBase编号: 373222
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(cnnc1)c1ccc(C(=O)NCCC(=O)Nc2ccc(cc2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H19N5O2/c1-14-2-6-16(7-3-14)23-18(25)10-11-20-19(26)15-4-8-17(9-5-15)24-12-21-22-13-24/h2-9,12-13H,10-11H2,1H3,(H,20,26)(H,23,25)
• InChIKey: VLURGQHHCAKFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-3-{[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}propanamide
• IUPAC传统名: N-(4-methylphenyl)-3-{[4-(1,2,4-triazol-4-yl)phenyl]formamido}propanamide
• 别名: N-{3-[(4-methylphenyl)amino]-3-oxopropyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.453583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5128582
• LogD (pH = 7.4): 1.5129926
• Log P: 1.5129943
• 摩尔折射率: 112.3002 cm^3
• 极化性: 37.446136 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.93
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6