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

• ChemBase编号: 710532
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(C2N(Cc3c(nc[nH]3)C)CCc3c2nc[nH]3)cn(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)C1N(CCc2c1nc[nH]2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H23N7/c1-14-4-3-5-17(8-14)28-10-16(9-26-28)21-20-18(23-13-25-20)6-7-27(21)11-19-15(2)22-12-24-19/h3-5,8-10,12-13,21H,6-7,11H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: LOSWXKKIMBKAFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.905736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2532012
• LogD (pH = 7.4): 1.7075291
• Log P: 1.8018763
• 摩尔折射率: 110.128 cm^3
• 极化性: 41.830673 Å^3
• 极化表面积: 78.42 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: 0.88
• LOG S: -1.67
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 4