2-methyl-N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 516019
• 分子式: C20H25N5OS2
• 平均质量: 415.5754
• 单一同位素质量: 415.15005245
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCCc1ccccc1)CC(C)C
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1nnc(n1CC(C)C)SCCc1ccccc1
• InChI: InChI=1S/C20H25N5OS2/c1-14(2)12-25-18(11-21-19(26)17-13-28-15(3)22-17)23-24-20(25)27-10-9-16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3,(H,21,26)
• InChIKey: NYAIMSTUZQEHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-({4-isobutyl-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.475218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6237588
• LogD (pH = 7.4): 3.6237903
• Log P: 3.6237907
• 摩尔折射率: 116.7107 cm^3
• 极化性: 43.652714 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.62
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8