N-[1-(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: 759370
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N(C(c2c([nH]nc2C)C)C)C)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-11-6-7-15(9-20-11)26-10-16-8-17(23-27-16)19(25)24(5)14(4)18-12(2)21-22-13(18)3/h6-9,14H,10H2,1-5H3,(H,21,22)
• InChIKey: XCVOXXLDSAVVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(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-[1-(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-[1-(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: 15.012163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98687655
• LogD (pH = 7.4): 1.1948272
• Log P: 1.1982983
• 摩尔折射率: 101.8477 cm^3
• 极化性: 37.62744 Å^3
• 极化表面积: 97.14 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: 1.33
• LOG S: -4.6
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6