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

• ChemBase编号: 838503
• 分子式: C21H31N5OS
• 平均质量: 401.56874
• 单一同位素质量: 401.22493164
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccccc2)CCCCC1)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)C1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C21H31N5OS/c1-25(2)14-15-28-20-24-23-18(26(20)3)16-22-19(27)21(12-8-5-9-13-21)17-10-6-4-7-11-17/h4,6-7,10-11H,5,8-9,12-16H2,1-3H3,(H,22,27)
• InChIKey: HMBOXOJMVYREIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.316255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19265638
• LogD (pH = 7.4): 1.954124
• Log P: 3.0105283
• 摩尔折射率: 117.6226 cm^3
• 极化性: 44.79063 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7