N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 839511
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1(c2ncc(C(=O)N(C3CCCCC3)CCSCC)cc2)cnnc1
• Canonical SMILES: CCSCCN(C(=O)c1ccc(nc1)n1cnnc1)C1CCCCC1
• InChI: InChI=1S/C18H25N5OS/c1-2-25-11-10-23(16-6-4-3-5-7-16)18(24)15-8-9-17(19-12-15)22-13-20-21-14-22/h8-9,12-14,16H,2-7,10-11H2,1H3
• InChIKey: DXWVAZAKMGUUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2949977
• LogD (pH = 7.4): 2.2954006
• Log P: 2.2954059
• 摩尔折射率: 114.1889 cm^3
• 极化性: 38.555874 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.29
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7