6-methyl-2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 373832
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(ncc(c1)CCNC(=O)c1cc(=O)[nH]c(c1)C)c1ccccc1
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-13-9-15(10-17(23)21-13)18(24)19-8-7-14-11-20-22(12-14)16-5-3-2-4-6-16/h2-6,9-12H,7-8H2,1H3,(H,19,24)(H,21,23)
• InChIKey: MDMRSRAYUXSION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-6-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1H-pyridine-4-carboxamide
• 别名: 6-methyl-2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.967013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.169633
• LogD (pH = 7.4): 1.16957
• Log P: 1.1696748
• 摩尔折射率: 94.3118 cm^3
• 极化性: 35.181217 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.23
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5