3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 641019
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1c(onc1C)C)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCc1c(C)noc1C
• InChI: InChI=1S/C19H23N5O2/c1-12(22-19(25)9-8-16-13(2)23-26-15(16)4)17-11-21-24(14(17)3)18-7-5-6-10-20-18/h5-7,10-12H,8-9H2,1-4H3,(H,22,25)
• InChIKey: XYQPYFIBHAJOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.824404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9708054
• LogD (pH = 7.4): 1.9709839
• Log P: 1.9709862
• 摩尔折射率: 100.5681 cm^3
• 极化性: 37.132057 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.84
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6