2-methyl-6-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4H-pyran-4-one

• ChemBase编号: 376295
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc(=O)cc(o1)C)C2)c1c[nH]nc1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C16H15N5O3/c1-9-4-11(22)5-14(24-9)16(23)21-3-2-12-13(8-21)20-15(19-12)10-6-17-18-7-10/h4-7H,2-3,8H2,1H3,(H,17,18)(H,19,20)
• InChIKey: GDFAYKWYEMGZHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30073297
• LogD (pH = 7.4): -0.19275022
• Log P: -0.19109432
• 摩尔折射率: 99.8072 cm^3
• 极化性: 32.71059 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.44
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 2