5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 525654
• 分子式: C18H17N7O3
• 平均质量: 379.37268
• 单一同位素质量: 379.13928744
• SMILES: c1(c2cc(no2)C(=O)N(Cc2nc(no2)c2ncccc2)C)c(n(nc1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1cnn(c1C)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H17N7O3/c1-11-12(9-20-25(11)3)15-8-14(22-27-15)18(26)24(2)10-16-21-17(23-28-16)13-6-4-5-7-19-13/h4-9H,10H2,1-3H3
• InChIKey: FNOPKPUPJCVQKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3254615
• LogD (pH = 7.4): 1.3255479
• Log P: 1.325549
• 摩尔折射率: 122.5045 cm^3
• 极化性: 38.272278 Å^3
• 极化表面积: 115.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.88
• 极化表面积: 115.97 Å^2
• 可自由旋转的化学键: 5