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

• ChemBase编号: 659141
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12C(N(Cc3cocc3)CCc1[nH]cn2)c1ccc(n2nccc2)cc1
• Canonical SMILES: c1nc2c([nH]1)CCN(C2c1ccc(cc1)n1cccn1)Cc1cocc1
• InChI: InChI=1S/C20H19N5O/c1-8-23-25(9-1)17-4-2-16(3-5-17)20-19-18(21-14-22-19)6-10-24(20)12-15-7-11-26-13-15/h1-5,7-9,11,13-14,20H,6,10,12H2,(H,21,22)
• InChIKey: CEDGKAAVRPKBAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.346314
• LogD (pH = 7.4): 2.4078605
• Log P: 2.495799
• 摩尔折射率: 100.1764 cm^3
• 极化性: 38.34718 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: 1.5
• LOG S: -3.0
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 4