N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide

• ChemBase编号: 515818
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c([nH]nc1CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1)N
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H21N5O2/c1-26-15-9-7-14(8-10-15)16(13-5-3-2-4-6-13)11-18(25)21-12-17-22-19(20)24-23-17/h2-10,16H,11-12H2,1H3,(H,21,25)(H3,20,22,23,24)
• InChIKey: DMODUVRJIWJVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 8.367685
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5036707
• LogD (pH = 7.4): 2.476558
• Log P: 2.5198786
• 摩尔折射率: 100.9508 cm^3
• 极化性: 37.66571 Å^3
• 极化表面积: 105.92 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: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.01
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 7