5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3-[4-(2-methylpropoxy)phenyl]-1H-pyrazole

• ChemBase编号: 445028
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)cc(n[nH]1)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)11-27-15-5-3-14(4-6-15)17-9-18(24-23-17)20(26)25-8-7-16-19(10-25)22-12-21-16/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: AGTMAHRYNANHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3-[4-(2-methylpropoxy)phenyl]-1H-pyrazole
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-[4-(2-methylpropoxy)phenyl]-2H-pyrazole
• 别名: 5-{[3-(4-isobutoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.422936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5025526
• LogD (pH = 7.4): 2.0131347
• Log P: 2.0337942
• 摩尔折射率: 103.809 cm^3
• 极化性: 40.162113 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.7
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5