N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 365138
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1cnn(c1C)c1ccccn1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)9-15-10-17(26-23-15)19(25)22-13(3)16-11-21-24(14(16)4)18-7-5-6-8-20-18/h5-8,10-13H,9H2,1-4H3,(H,22,25)
• InChIKey: HVHUHUUUFWJPEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.495536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6986876
• LogD (pH = 7.4): 2.6987832
• Log P: 2.6988156
• 摩尔折射率: 100.42 cm^3
• 极化性: 37.00637 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.07
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6