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

• ChemBase编号: 606365
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccncc1)Cc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C21H20N6/c1-2-4-15(5-3-1)19-17(12-25-26-19)13-27-11-8-18-20(24-14-23-18)21(27)16-6-9-22-10-7-16/h1-7,9-10,12,14,21H,8,11,13H2,(H,23,24)(H,25,26)
• InChIKey: JUXGWWNEVJHAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3-phenyl-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-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 5-[(3-phenyl-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: 12.926478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4358029
• LogD (pH = 7.4): 2.3300376
• Log P: 2.3893223
• 摩尔折射率: 105.596 cm^3
• 极化性: 41.29656 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: 1.59
• LOG S: -0.85
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4