N-[3-(cyclohexylsulfanyl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 420695
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1(c2nc(C(=O)NCCCSC3CCCCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCCCSC1CCCCC1
• InChI: InChI=1S/C17H23N5OS/c23-17(18-10-5-11-24-14-6-2-1-3-7-14)15-8-4-9-16(21-15)22-12-19-20-13-22/h4,8-9,12-14H,1-3,5-7,10-11H2,(H,18,23)
• InChIKey: ODUYNOQEUBEHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.986778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2127595
• LogD (pH = 7.4): 2.21286
• Log P: 2.2128613
• 摩尔折射率: 108.9322 cm^3
• 极化性: 36.723724 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.07
• LOG S: -3.49
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7