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

• ChemBase编号: 322484
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c(nn(c1)c1ccccc1)c1oc(cc1)C)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1C1NCCc2c1nc[nH]2)c1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-13-7-8-17(26-13)18-15(11-25(24-18)14-5-3-2-4-6-14)19-20-16(9-10-21-19)22-12-23-20/h2-8,11-12,19,21H,9-10H2,1H3,(H,22,23)
• InChIKey: GJCMQHIXZIPAIP-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-4-yl}-3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazole
• IUPAC传统名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-(5-methylfuran-2-yl)-1-phenylpyrazole
• 别名: 4-[3-(5-methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89960426
• LogD (pH = 7.4): 2.2636237
• Log P: 2.5409162
• 摩尔折射率: 100.0605 cm^3
• 极化性: 39.66612 Å^3
• 极化表面积: 71.67 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: 2
• Log P: 2.49
• LOG S: -2.84
• 极化表面积: 71.67 Å^2
• 可自由旋转的化学键: 3