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

• ChemBase编号: 457125
• 分子式: C15H27N5OS
• 平均质量: 325.47278
• 单一同位素质量: 325.19363151
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C15H27N5OS/c1-19(2)9-10-22-15-18-17-13(20(15)3)11-16-14(21)12-7-5-4-6-8-12/h12H,4-11H2,1-3H3,(H,16,21)
• InChIKey: RESNHYITYRCMSK-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]cyclohexanecarboxamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexanecarboxamide
• 别名: N-[(5-{[2-(dimethylamino)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.48654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4971621
• LogD (pH = 7.4): 0.26430568
• Log P: 1.3207102
• 摩尔折射率: 93.0266 cm^3
• 极化性: 35.20745 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6