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

• ChemBase编号: 347454
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n1c([nH]nc1CCNC(=O)CC(c1c(Cl)cccc1)c1ccccc1)N
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1ccccc1)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H20ClN5O/c20-16-9-5-4-8-14(16)15(13-6-2-1-3-7-13)12-18(26)22-11-10-17-23-19(21)25-24-17/h1-9,15H,10-12H2,(H,22,26)(H3,21,23,24,25)
• InChIKey: JIILYBKZQHTYMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.450601
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4399421
• LogD (pH = 7.4): 3.4345872
• Log P: 3.4709313
• 摩尔折射率: 103.9918 cm^3
• 极化性: 38.86109 Å^3
• 极化表面积: 96.69 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: 3
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7