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

• ChemBase编号: 501122
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)c1c(c(OC)ccc1)OC)Cc1ccccc1)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O3S/c1-31-25(29-30-27(31)35-18-20-13-8-5-9-14-20)22(17-19-11-6-4-7-12-19)28-26(32)21-15-10-16-23(33-2)24(21)34-3/h4,6-7,10-12,15-16,20,22H,5,8-9,13-14,17-18H2,1-3H3,(H,28,32)
• InChIKey: PCZHDRCMMMFHHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.2226505
• LogD (pH = 7.4): 5.2226763
• Log P: 5.2226768
• 摩尔折射率: 142.1061 cm^3
• 极化性: 53.999096 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.33
• LOG S: -7.45
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8