N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexane-1-carboxamide

• ChemBase编号: 862822
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccccc2)CCCCC1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)C1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C22H32N4OS/c1-17(2)16-28-21-25-24-19(26(21)3)12-15-23-20(27)22(13-8-5-9-14-22)18-10-6-4-7-11-18/h4,6-7,10-11,17H,5,8-9,12-16H2,1-3H3,(H,23,27)
• InChIKey: HQIJQNLZFOGRMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexane-1-carboxamide
• 别名: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.547327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.62905
• LogD (pH = 7.4): 4.6291065
• Log P: 4.6291075
• 摩尔折射率: 117.8931 cm^3
• 极化性: 45.107037 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -6.93
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7