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

• ChemBase编号: 371588
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C(C)C)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: CC(N(C(=O)c1noc(c1)COc1ccc(nc1)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H23N5O3/c1-13(2)24(11-15-8-21-23(4)10-15)19(25)18-7-17(27-22-18)12-26-16-6-5-14(3)20-9-16/h5-10,13H,11-12H2,1-4H3
• InChIKey: VYNVMHHYXDRBCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1390582
• LogD (pH = 7.4): 1.3444129
• Log P: 1.3478508
• 摩尔折射率: 112.0711 cm^3
• 极化性: 37.703354 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.42
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6