N-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 859849
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c12C(C(=O)NCc3oc(cc3)c3ccc(cc3)Cl)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H17ClN4O2/c19-12-3-1-11(2-4-12)15-6-5-13(25-15)9-21-18(24)17-16-14(7-8-20-17)22-10-23-16/h1-6,10,17,20H,7-9H2,(H,21,24)(H,22,23)
• InChIKey: ZCXIHERUNLUBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{[5-(4-chlorophenyl)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.217107
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.35375658
• LogD (pH = 7.4): 1.492899
• Log P: 1.5928271
• 摩尔折射率: 94.5571 cm^3
• 极化性: 37.547874 Å^3
• 极化表面积: 82.95 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: 3
• Log P: 1.04
• LOG S: -2.69
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 4