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

• ChemBase编号: 613071
• 分子式: C21H24FN5OS2
• 平均质量: 445.5765632
• 单一同位素质量: 445.14063063
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2csc(n2)C)nnc1SCC1CCCCC1
• InChI: InChI=1S/C21H24FN5OS2/c1-14-24-18(13-29-14)20(28)23-11-19-25-26-21(30-12-15-5-3-2-4-6-15)27(19)17-9-7-16(22)8-10-17/h7-10,13,15H,2-6,11-12H2,1H3,(H,23,28)
• InChIKey: DLQBBSGXHAJNAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.460437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.281279
• LogD (pH = 7.4): 4.2812967
• Log P: 4.2812967
• 摩尔折射率: 129.6572 cm^3
• 极化性: 45.279842 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -7.83
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7