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

• ChemBase编号: 451244
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(c2c3c([nH]n2)CCN(C3)C)n(nc(n1)CCC(C)C)c1nc(ccc1)C
• Canonical SMILES: CC(CCc1nn(c(n1)c1n[nH]c2c1CN(C)CC2)c1cccc(n1)C)C
• InChI: InChI=1S/C20H27N7/c1-13(2)8-9-17-22-20(27(25-17)18-7-5-6-14(3)21-18)19-15-12-26(4)11-10-16(15)23-24-19/h5-7,13H,8-12H2,1-4H3,(H,23,24)
• InChIKey: GXRZTDFTAYFQAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.967339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4654169
• LogD (pH = 7.4): 2.18498
• Log P: 3.6112945
• 摩尔折射率: 119.601 cm^3
• 极化性: 41.023544 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.15
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5