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

• ChemBase编号: 526121
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccccc2)CCCCC1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C21H30N4O2S/c1-25-18(23-24-20(25)28-16-15-27-2)11-14-22-19(26)21(12-7-4-8-13-21)17-9-5-3-6-10-17/h3,5-6,9-10H,4,7-8,11-16H2,1-2H3,(H,22,26)
• InChIKey: LQIXEJIKDWETMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.181865
• LogD (pH = 7.4): 3.1819205
• Log P: 3.1819212
• 摩尔折射率: 115.3464 cm^3
• 极化性: 43.959534 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: 1.33
• LOG S: -5.91
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8