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

• ChemBase编号: 459744
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: n1c([nH]nc1CNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1)N
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H18ClN5O/c19-14-8-4-7-13(9-14)15(12-5-2-1-3-6-12)10-17(25)21-11-16-22-18(20)24-23-16/h1-9,15H,10-11H2,(H,21,25)(H3,20,22,23,24)
• InChIKey: LKZDPIWAYLUDHK-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-(3-chlorophenyl)-3-phenylpropanamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(3-chlorophenyl)-3-phenylpropanamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(3-chlorophenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 8.367662
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2639434
• LogD (pH = 7.4): 3.236828
• Log P: 3.280151
• 摩尔折射率: 99.2924 cm^3
• 极化性: 37.01904 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: 2.14
• LOG S: -3.62
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6