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

• ChemBase编号: 369166
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: n1(c(nnc1CCNC(=O)C(C)C)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)C(C)C)nnc1SCC1CCCCC1
• InChI: InChI=1S/C22H32N4O2S/c1-16(2)21(27)23-14-13-20-24-25-22(29-15-17-7-5-4-6-8-17)26(20)18-9-11-19(28-3)12-10-18/h9-12,16-17H,4-8,13-15H2,1-3H3,(H,23,27)
• InChIKey: MEDARWPZXBIKHK-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-methylpropanamide
• IUPAC传统名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-2-methylpropanamide
• 别名: N-{2-[5-[(cyclohexylmethyl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.237946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4395485
• LogD (pH = 7.4): 4.4395757
• Log P: 4.439576
• 摩尔折射率: 129.8572 cm^3
• 极化性: 46.538258 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.05
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7