N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 749490
• 分子式: C19H19N7O3
• 平均质量: 393.39926
• 单一同位素质量: 393.1549375
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H19N7O3/c1-24(9-14-8-21-25(2)10-14)19(27)18-7-17(29-23-18)11-28-16-5-3-15(4-6-16)26-13-20-12-22-26/h3-8,10,12-13H,9,11H2,1-2H3
• InChIKey: XLGGVGVOERSZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0598907
• LogD (pH = 7.4): 1.0600667
• Log P: 1.060069
• 摩尔折射率: 118.0049 cm^3
• 极化性: 39.356216 Å^3
• 极化表面积: 104.1 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: 9
• 质子供体: 0
• Log P: 0.79
• LOG S: -3.19
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 7