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

• ChemBase编号: 358611
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccncc1)Cc1c(n[nH]c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C22H22N6/c1-15-2-4-16(5-3-15)20-18(12-26-27-20)13-28-11-8-19-21(25-14-24-19)22(28)17-6-9-23-10-7-17/h2-7,9-10,12,14,22H,8,11,13H2,1H3,(H,24,25)(H,26,27)
• InChIKey: JRSDJTQTDOPGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 4-(5-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-{[3-(4-methylphenyl)-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: 12.927374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9487606
• LogD (pH = 7.4): 2.84341
• Log P: 2.9027438
• 摩尔折射率: 110.6372 cm^3
• 极化性: 43.06136 Å^3
• 极化表面积: 73.49 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: 2
• Log P: 1.41
• LOG S: -0.8
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4