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

• ChemBase编号: 350748
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(C2N(Cc3n(ccn3)C)CCc3c2nc[nH]3)n(ncc1)c1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCc2c(C1c1ccnn1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H21N7/c1-25-12-10-21-18(25)13-26-11-8-16-19(23-14-22-16)20(26)17-7-9-24-27(17)15-5-3-2-4-6-15/h2-7,9-10,12,14,20H,8,11,13H2,1H3,(H,22,23)
• InChIKey: BLDBZBDIFZLHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-phenyl-1H-pyrazole
• IUPAC传统名: 5-{5-[(1-methylimidazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-phenylpyrazole
• 别名: 5-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(1-phenyl-1H-pyrazol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.921988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15903017
• LogD (pH = 7.4): 1.3945518
• Log P: 1.4539273
• 摩尔折射率: 104.719 cm^3
• 极化性: 40.061676 Å^3
• 极化表面积: 67.56 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: 0.95
• LOG S: -1.62
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 4