N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2,6-dimethoxybenzamide

• ChemBase编号: 348483
• 分子式: C25H29FN4O3S
• 平均质量: 484.5861632
• 单一同位素质量: 484.19444003
• SMILES: n1(c(nnc1CNC(=O)c1c(OC)cccc1OC)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1C(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1)OC
• InChI: InChI=1S/C25H29FN4O3S/c1-32-20-9-6-10-21(33-2)23(20)24(31)27-15-22-28-29-25(34-16-17-7-4-3-5-8-17)30(22)19-13-11-18(26)12-14-19/h6,9-14,17H,3-5,7-8,15-16H2,1-2H3,(H,27,31)
• InChIKey: OOPHGPFFVCCZPG-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)-2,6-dimethoxybenzamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-2,6-dimethoxybenzamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,6-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.196205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7982316
• LogD (pH = 7.4): 4.7982454
• Log P: 4.7982464
• 摩尔折射率: 143.3065 cm^3
• 极化性: 50.74338 Å^3
• 极化表面积: 78.27 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: 4.76
• LOG S: -7.51
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7