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

• ChemBase编号: 407605
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(C(=O)N(Cc2cn(nc2)C(C)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1cnn(c1)C(C)C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-6-13-17-11(4)14(21-13)15(20)18(5)8-12-7-16-19(9-12)10(2)3/h7,9-10H,6,8H2,1-5H3
• InChIKey: VZYCTYVXLYMDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,4-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(1-isopropylpyrazol-4-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0137466
• LogD (pH = 7.4): 1.0138167
• Log P: 1.0138177
• 摩尔折射率: 91.8592 cm^3
• 极化性: 30.080526 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.29
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5