2-(2H-indazol-2-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 408640
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cn1nc3c(c1)cccc3)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C18H17N7O/c26-17(11-25-9-12-3-1-2-4-14(12)23-25)24-6-5-15-16(10-24)22-18(21-15)13-7-19-20-8-13/h1-4,7-9H,5-6,10-11H2,(H,19,20)(H,21,22)
• InChIKey: JHFNYKHYOGGUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(indazol-2-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-(2H-indazol-2-ylacetyl)-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5327358
• LogD (pH = 7.4): 0.64078623
• Log P: 0.6424432
• 摩尔折射率: 117.8715 cm^3
• 极化性: 37.81712 Å^3
• 极化表面积: 95.49 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: 1.58
• LOG S: -3.08
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 3