5-acetyl-N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 325433
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C18H22N4O3/c1-9-8-19-22(11(3)13-5-6-13)16(9)21-18(25)15-7-14(12(4)23)10(2)20-17(15)24/h7-8,11,13H,5-6H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: DRXLKBKTOQPPCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.685786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2328231
• LogD (pH = 7.4): 1.2326838
• Log P: 1.2328837
• 摩尔折射率: 107.325 cm^3
• 极化性: 35.181065 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.74
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 5