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

• ChemBase编号: 534035
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(c2c3c([nH]n2)CCN(C3)C)nc(nn1C1CCCCC1)c1ccncc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)c1nc(nn1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C20H25N7/c1-26-12-9-17-16(13-26)18(24-23-17)20-22-19(14-7-10-21-11-8-14)25-27(20)15-5-3-2-4-6-15/h7-8,10-11,15H,2-6,9,12-13H2,1H3,(H,23,24)
• InChIKey: WCNJLGPMHBBRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclohexyl-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC传统名: 4-(1-cyclohexyl-5-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2,4-triazol-3-yl)pyridine
• 别名: 3-(1-cyclohexyl-3-pyridin-4-yl-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: 12.297957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28446424
• LogD (pH = 7.4): 1.4306179
• Log P: 2.8750775
• 摩尔折射率: 138.6611 cm^3
• 极化性: 41.051285 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.04
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3