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

• ChemBase编号: 639082
• 分子式: C25H29FN4O2S
• 平均质量: 468.5867632
• 单一同位素质量: 468.19952541
• SMILES: n1(c(nnc1CCNC(=O)c1c(F)cccc1)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2ccccc2F)nnc1SCC1CCCCC1
• InChI: InChI=1S/C25H29FN4O2S/c1-32-20-13-11-19(12-14-20)30-23(15-16-27-24(31)21-9-5-6-10-22(21)26)28-29-25(30)33-17-18-7-3-2-4-8-18/h5-6,9-14,18H,2-4,7-8,15-17H2,1H3,(H,27,31)
• InChIKey: PYPPGPNQWNJWJG-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)-2-fluorobenzamide
• IUPAC传统名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-2-fluorobenzamide
• 别名: N-{2-[5-[(cyclohexylmethyl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.260628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.192903
• LogD (pH = 7.4): 5.1929297
• Log P: 5.19293
• 摩尔折射率: 141.5427 cm^3
• 极化性: 50.047913 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: 4.36
• LOG S: -7.83
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8