4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3-(3-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 406147
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H17N5O2/c1-24-12-4-2-3-11(7-12)16-13(8-20-21-16)17(23)22-6-5-14-15(9-22)19-10-18-14/h2-4,7-8,10H,5-6,9H2,1H3,(H,18,19)(H,20,21)
• InChIKey: VZMKRYJYGBGUHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5780945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33828476
• LogD (pH = 7.4): 0.8525449
• Log P: 0.8694898
• 摩尔折射率: 90.1873 cm^3
• 极化性: 34.642105 Å^3
• 极化表面积: 86.9 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: -0.16
• LOG S: -2.73
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 3