1-(3-methylphenyl)-3-(2-phenylethyl)-N-(1,3,4-thiadiazol-2-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 611948
• 分子式: C20H18N6OS
• 平均质量: 390.46152
• 单一同位素质量: 390.12628023
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(ccc1)C)C(=O)Nc1scnn1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1C(=O)Nc1nncs1)CCc1ccccc1
• InChI: InChI=1S/C20H18N6OS/c1-14-6-5-9-16(12-14)26-18(19(27)23-20-24-21-13-28-20)22-17(25-26)11-10-15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3,(H,23,24,27)
• InChIKey: DKFHHZVEZOXUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-3-(2-phenylethyl)-N-(1,3,4-thiadiazol-2-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 2-(3-methylphenyl)-5-(2-phenylethyl)-N-(1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carboxamide
• 别名: 1-(3-methylphenyl)-3-(2-phenylethyl)-N-1,3,4-thiadiazol-2-yl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.738762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.203737
• LogD (pH = 7.4): 4.185204
• Log P: 4.203979
• 摩尔折射率: 112.3975 cm^3
• 极化性: 40.962578 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.62
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6