3-(5-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 630334
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCc2c(C1c1cccnc1)nc[nH]2)C)C
• InChI: InChI=1S/C20H26N6/c1-13(2)26-15(4)17(14(3)24-26)11-25-9-7-18-19(23-12-22-18)20(25)16-6-5-8-21-10-16/h5-6,8,10,12-13,20H,7,9,11H2,1-4H3,(H,22,23)
• InChIKey: WEQVHYAGHZWUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 3-{5-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 5-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9382925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6659706
• LogD (pH = 7.4): 1.5275677
• Log P: 1.5842372
• 摩尔折射率: 114.9564 cm^3
• 极化性: 39.282322 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.04
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4