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

• ChemBase编号: 519962
• 分子式: C26H34N4O4S2
• 平均质量: 530.70256
• 单一同位素质量: 530.20214759
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)NC(c1n(c(nn1)SCC1CCCCC1)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1)OC
• InChI: InChI=1S/C26H34N4O4S2/c1-30-25(27-28-26(30)35-18-20-12-8-5-9-13-20)22(16-19-10-6-4-7-11-19)29-36(31,32)24-17-21(33-2)14-15-23(24)34-3/h4,6-7,10-11,14-15,17,20,22,29H,5,8-9,12-13,16,18H2,1-3H3
• InChIKey: OPVMWZLWKQMMEQ-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)-2,5-dimethoxybenzene-1-sulfonamide
• IUPAC传统名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-2,5-dimethoxybenzenesulfonamide
• 别名: N-(1-{5-[(cyclohexylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2,5-dimethoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.737732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.977819
• LogD (pH = 7.4): 4.960826
• Log P: 4.978067
• 摩尔折射率: 145.1856 cm^3
• 极化性: 56.449677 Å^3
• 极化表面积: 95.34 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: 8
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.12
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 8