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

• ChemBase编号: 560256
• 分子式: C24H27FN4O2S
• 平均质量: 454.5601832
• 单一同位素质量: 454.18387534
• SMILES: n1(c(nnc1CNC(=O)c1c(OC)cccc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C24H27FN4O2S/c1-31-21-10-6-5-9-20(21)23(30)26-15-22-27-28-24(32-16-17-7-3-2-4-8-17)29(22)19-13-11-18(25)12-14-19/h5-6,9-14,17H,2-4,7-8,15-16H2,1H3,(H,26,30)
• InChIKey: WPGITHLMJOXNDE-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-methoxybenzamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-2-methoxybenzamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.957594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.955903
• LogD (pH = 7.4): 4.9559174
• Log P: 4.955918
• 摩尔折射率: 136.8433 cm^3
• 极化性: 48.210636 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -7.8
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7