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

• ChemBase编号: 342235
• 分子式: C21H31N5O2S
• 平均质量: 417.56814
• 单一同位素质量: 417.21984626
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C2CCCCC2)nnc1SCCN(C)C
• InChI: InChI=1S/C21H31N5O2S/c1-25(2)12-13-29-21-24-23-19(15-22-20(27)16-8-5-4-6-9-16)26(21)17-10-7-11-18(14-17)28-3/h7,10-11,14,16H,4-6,8-9,12-13,15H2,1-3H3,(H,22,27)
• InChIKey: YXDZIQMAMQWVQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.417673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.024950627
• LogD (pH = 7.4): 1.7894154
• Log P: 2.8209972
• 摩尔折射率: 129.5867 cm^3
• 极化性: 46.226246 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.99
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7