1-cyclohexyl-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 441494
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: c1(c2c3c([nH]n2)CCN(C3)C)n(nc(n1)CCSC)C1CCCCC1
• Canonical SMILES: CSCCc1nn(c(n1)c1n[nH]c2c1CN(C)CC2)C1CCCCC1
• InChI: InChI=1S/C18H28N6S/c1-23-10-8-15-14(12-23)17(21-20-15)18-19-16(9-11-25-2)22-24(18)13-6-4-3-5-7-13/h13H,3-12H2,1-2H3,(H,20,21)
• InChIKey: NBKFOGXRHILISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 3-{1-cyclohexyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.345132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10421797
• LogD (pH = 7.4): 1.8284839
• Log P: 3.2374692
• 摩尔折射率: 127.1125 cm^3
• 极化性: 40.17087 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.96
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5