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

• ChemBase编号: 552473
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c([nH]nc1CNC(=O)CC(c1c(C)cccc1)c1ccccc1)N
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H21N5O/c1-13-7-5-6-10-15(13)16(14-8-3-2-4-9-14)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: IKRCLQIDLMRWHB-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-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 8.367689
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1995544
• LogD (pH = 7.4): 3.1724494
• Log P: 3.2157698
• 摩尔折射率: 99.5288 cm^3
• 极化性: 36.909256 Å^3
• 极化表面积: 96.69 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: 3
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.36
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6