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

• ChemBase编号: 314162
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2[nH]nc(c2)C)nc2c([nH]1)cccc2
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCc2c(C1c1nc3c([nH]1)cccc3)nc[nH]2
• InChI: InChI=1S/C18H19N7/c1-11-8-12(24-23-11)9-25-7-6-15-16(20-10-19-15)17(25)18-21-13-4-2-3-5-14(13)22-18/h2-5,8,10,17H,6-7,9H2,1H3,(H,19,20)(H,21,22)(H,23,24)
• InChIKey: JJWSCGZJLCNRSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2403345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4810285
• LogD (pH = 7.4): 1.2490629
• Log P: 1.2890935
• 摩尔折射率: 95.8454 cm^3
• 极化性: 37.296703 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.83
• LOG S: -1.33
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 3