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

• ChemBase编号: 447711
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C(C)C)C)C)c(ocn1)C(C)C
• Canonical SMILES: CN(C(=O)c1ncoc1C(C)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C17H26N4O2/c1-10(2)16-15(18-9-23-16)17(22)20(7)8-14-12(5)19-21(11(3)4)13(14)6/h9-11H,8H2,1-7H3
• InChIKey: RCVJMQMLMYUWPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9408697
• LogD (pH = 7.4): 1.9426613
• Log P: 1.9426842
• 摩尔折射率: 101.8371 cm^3
• 极化性: 33.66935 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: 1.2
• LOG S: -2.55
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5