5-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 781387
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1oc(cc1)Cn1nccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C16H15N5O4/c22-15(12-3-2-10(25-12)8-20-6-1-5-19-20)21-7-4-11-13(18-9-17-11)14(21)16(23)24/h1-3,5-6,9,14H,4,7-8H2,(H,17,18)(H,23,24)
• InChIKey: FOWGODJXWSINJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.190413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5679479
• LogD (pH = 7.4): -2.817539
• Log P: -1.4867841
• 摩尔折射率: 97.037 cm^3
• 极化性: 31.91718 Å^3
• 极化表面积: 117.25 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: 2
• Log P: -1.39
• LOG S: -1.81
• 极化表面积: 117.25 Å^2
• 可自由旋转的化学键: 4