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

• ChemBase编号: 427119
• 分子式: C23H23N5O2S2
• 平均质量: 465.59102
• 单一同位素质量: 465.129317
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2csc(n2)C)nnc1SCCc1ccccc1
• InChI: InChI=1S/C23H23N5O2S2/c1-16-25-20(15-32-16)22(29)24-14-21-26-27-23(31-12-11-17-7-4-3-5-8-17)28(21)18-9-6-10-19(13-18)30-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,29)
• InChIKey: MNHVYICOQOMXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({4-(3-methoxyphenyl)-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: 14.46039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.879757
• LogD (pH = 7.4): 3.8797743
• Log P: 3.8797746
• 摩尔折射率: 139.5266 cm^3
• 极化性: 49.145866 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -7.46
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8