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

• ChemBase编号: 607513
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1c(n(nc1C)C(C)C)C)C)C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)N(C(=O)N1C)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C17H27N5O3/c1-10(2)22-12(4)13(11(3)18-22)9-19(5)15(23)8-14-16(24)21(7)17(25)20(14)6/h10,14H,8-9H2,1-7H3
• InChIKey: VVRMASGNUQKGCN-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}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.182865
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18067344
• LogD (pH = 7.4): -0.17888181
• Log P: -0.17885885
• 摩尔折射率: 105.409 cm^3
• 极化性: 35.639633 Å^3
• 极化表面积: 78.75 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: -0.76
• LOG S: -2.41
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5