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

• ChemBase编号: 762346
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(c2c([nH]cn2)CC1)c1cocc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1c1cocc1)nc[nH]2
• InChI: InChI=1S/C15H15N5O3/c21-15(22)12-10(5-18-19-12)6-20-3-1-11-13(17-8-16-11)14(20)9-2-4-23-7-9/h2,4-5,7-8,14H,1,3,6H2,(H,16,17)(H,18,19)(H,21,22)
• InChIKey: BZZGZOWIMUTNAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(furan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(furan-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(3-furyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7791038
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6819826
• LogD (pH = 7.4): -1.5000184
• Log P: -0.7256776
• 摩尔折射率: 82.3863 cm^3
• 极化性: 30.503643 Å^3
• 极化表面积: 111.04 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: 6
• 质子供体: 3
• Log P: -0.83
• LOG S: -2.09
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 4