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

• ChemBase编号: 591901
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c12C(N(Cc3cn(nc3)c3cc(c(cc3)C)C)CCc1[nH]cn2)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1C)n1ncc(c1)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C23H24N6/c1-16-3-4-20(11-17(16)2)29-14-18(12-27-29)13-28-10-7-21-22(26-15-25-21)23(28)19-5-8-24-9-6-19/h3-6,8-9,11-12,14-15,23H,7,10,13H2,1-2H3,(H,25,26)
• InChIKey: WAQYJYLAKHKBQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2019734
• LogD (pH = 7.4): 3.104419
• Log P: 3.164724
• 摩尔折射率: 115.5885 cm^3
• 极化性: 44.130665 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: 1.76
• LOG S: -2.21
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4