N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 426070
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-5-6-15(10-20-12)26-11-16-9-18(23-27-16)19(25)24(4)8-7-17-13(2)21-22-14(17)3/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,22)
• InChIKey: LWZAIJDBXIMHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8582794
• LogD (pH = 7.4): 1.0669047
• Log P: 1.0703845
• 摩尔折射率: 102.1839 cm^3
• 极化性: 37.629456 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -4.51
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7