N-(3-chloro-2-methylphenyl)-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase编号: 314044
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: n1c(n[nH]c1CCC(=O)Nc1c(c(Cl)ccc1)C)CCc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H21ClN4O/c1-14-16(21)8-5-9-17(14)22-20(26)13-12-19-23-18(24-25-19)11-10-15-6-3-2-4-7-15/h2-9H,10-13H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: GNBKKTYZAZPJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-3-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]propanamide
• 别名: N-(3-chloro-2-methylphenyl)-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.112888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.93311
• LogD (pH = 7.4): 4.9252205
• Log P: 4.9333167
• 摩尔折射率: 106.3241 cm^3
• 极化性: 39.32014 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.64
• LOG S: -5.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7