N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-4-fluorobenzamide

• ChemBase编号: 412595
• 分子式: C25H29FN4O2S
• 平均质量: 468.5867632
• 单一同位素质量: 468.19952541
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)F)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2ccc(cc2)F)nnc1SCC1CCCCC1
• InChI: InChI=1S/C25H29FN4O2S/c1-32-22-13-11-21(12-14-22)30-23(15-16-27-24(31)19-7-9-20(26)10-8-19)28-29-25(30)33-17-18-5-3-2-4-6-18/h7-14,18H,2-6,15-17H2,1H3,(H,27,31)
• InChIKey: HTLRJDDELJNRIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1929026
• LogD (pH = 7.4): 5.19293
• Log P: 5.19293
• 摩尔折射率: 141.5427 cm^3
• 极化性: 50.045734 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.77
• LOG S: -7.94
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8