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

• ChemBase编号: 717114
• 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(cc(n2nccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCc2c(C1c1ccncc1)nc[nH]2)n1cccn1
• InChI: InChI=1S/C22H22N6/c1-16-13-19(28-11-2-8-26-28)4-3-18(16)14-27-12-7-20-21(25-15-24-20)22(27)17-5-9-23-10-6-17/h2-6,8-11,13,15,22H,7,12,14H2,1H3,(H,24,25)
• InChIKey: WBCQHRRVJOXANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 4-(5-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-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): 1.6243545
• LogD (pH = 7.4): 2.5834749
• Log P: 2.6513026
• 摩尔折射率: 110.5473 cm^3
• 极化性: 42.366257 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: 1.3
• LOG S: -0.7
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4