N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 522923
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(=O)[nH][nH]1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C20H19N5O2/c1-12(22-20(27)17-10-19(26)24-23-17)16-11-21-25(13(16)2)18-9-5-7-14-6-3-4-8-15(14)18/h3-12H,1-2H3,(H,22,27)(H2,23,24,26)
• InChIKey: KYHDUKNUZLXOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.9575562
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.083247
• LogD (pH = 7.4): 0.4528565
• Log P: 1.6534352
• 摩尔折射率: 114.6588 cm^3
• 极化性: 40.30233 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 2.32
• LOG S: -3.82
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 4