3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazol-5-amine

• ChemBase编号: 642220
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(cc([nH]n1)N)C(=O)N1Cc2nc([nH]c2CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C17H18N6O2/c1-25-11-4-2-10(3-5-11)16-19-12-6-7-23(9-14(12)20-16)17(24)13-8-15(18)22-21-13/h2-5,8H,6-7,9H2,1H3,(H,19,20)(H3,18,21,22)
• InChIKey: QRTGNJIJKZLPPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.605616
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.24595588
• LogD (pH = 7.4): 0.50253606
• Log P: 0.50739974
• 摩尔折射率: 104.1064 cm^3
• 极化性: 35.111435 Å^3
• 极化表面积: 112.92 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: 3
• Log P: -0.25
• LOG S: -2.76
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 3