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

• ChemBase编号: 321842
• 分子式: C22H20ClN5OS2
• 平均质量: 470.0101
• 单一同位素质量: 469.07977997
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl
• InChI: InChI=1S/C22H20ClN5OS2/c1-14-7-3-6-10-19(14)28-20(11-24-21(29)18-13-30-15(2)25-18)26-27-22(28)31-12-16-8-4-5-9-17(16)23/h3-10,13H,11-12H2,1-2H3,(H,24,29)
• InChIKey: OWCHRCMABUNTDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.866234
• LogD (pH = 7.4): 4.8662505
• Log P: 4.866251
• 摩尔折射率: 138.1544 cm^3
• 极化性: 48.499866 Å^3
• 极化表面积: 72.7 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: 4.6
• LOG S: -7.93
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7