4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazole

• ChemBase编号: 672618
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c(nn(c1)c1ccccc1)c1oc(cc1)C)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CN1CCc2c(C1)nc[nH]2)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-15-7-8-20(27-15)21-16(12-26(24-21)17-5-3-2-4-6-17)11-25-10-9-18-19(13-25)23-14-22-18/h2-8,12,14H,9-11,13H2,1H3,(H,22,23)
• InChIKey: QHDOLZUCRBZZGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0349836
• LogD (pH = 7.4): 2.5107021
• Log P: 2.712008
• 摩尔折射率: 105.6099 cm^3
• 极化性: 41.513466 Å^3
• 极化表面积: 62.88 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: 2.7
• LOG S: -3.12
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 4