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

• ChemBase编号: 818285
• 分子式: C27H33FN4O4S
• 平均质量: 528.6387232
• 单一同位素质量: 528.22065478
• SMILES: n1(c(nnc1CNC(=O)Cc1cc(c(c(c1)OC)OC)OC)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COc1cc(CC(=O)NCc2nnc(n2c2ccc(cc2)F)SCC2CCCCC2)cc(c1OC)OC
• InChI: InChI=1S/C27H33FN4O4S/c1-34-22-13-19(14-23(35-2)26(22)36-3)15-25(33)29-16-24-30-31-27(37-17-18-7-5-4-6-8-18)32(24)21-11-9-20(28)10-12-21/h9-14,18H,4-8,15-17H2,1-3H3,(H,29,33)
• InChIKey: SPBZSDQMJCEUSE-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-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.527425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.6207256
• LogD (pH = 7.4): 4.6207376
• Log P: 4.6207404
• 摩尔折射率: 153.8211 cm^3
• 极化性: 55.323513 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.4
• LOG S: -7.7
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8