N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 514391
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C15H18N4O2/c1-9-7-17-19(10(2)11-3-4-11)14(9)18-15(21)12-5-6-13(20)16-8-12/h5-8,10-11H,3-4H2,1-2H3,(H,16,20)(H,18,21)
• InChIKey: WDIBQBLUJQGOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.084237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1138827
• LogD (pH = 7.4): 1.113862
• Log P: 1.1139424
• 摩尔折射率: 91.8805 cm^3
• 极化性: 29.570358 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.28
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4