2-(4-{furo[3,2-c]pyridin-4-yl}-1H-pyrazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase编号: 493817
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2c3c(occ3)ccn2)c1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1nccc2c1cco2
• InChI: InChI=1S/C20H16N6O2/c1-25-16-5-3-2-4-14(16)20(24-25)23-18(27)12-26-11-13(10-22-26)19-15-7-9-28-17(15)6-8-21-19/h2-11H,12H2,1H3,(H,23,24,27)
• InChIKey: OYEOQMVQINMETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{furo[3,2-c]pyridin-4-yl}-1H-pyrazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-(4-{furo[3,2-c]pyridin-4-yl}pyrazol-1-yl)-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-(4-furo[3,2-c]pyridin-4-yl-1H-pyrazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.12893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3281307
• LogD (pH = 7.4): 2.3290238
• Log P: 2.3291132
• 摩尔折射率: 126.3163 cm^3
• 极化性: 42.153645 Å^3
• 极化表面积: 90.77 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.14
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6