N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 527704
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(n(nc1C)CCC)C)C)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)CC1C(=O)N(C(=O)N1C)C)C
• InChI: InChI=1S/C16H25N5O3/c1-6-7-21-11(3)12(10(2)18-21)9-17-14(22)8-13-15(23)20(5)16(24)19(13)4/h13H,6-9H2,1-5H3,(H,17,22)
• InChIKey: VPPVQYBLHGQRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.177349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29852164
• LogD (pH = 7.4): -0.29661202
• Log P: -0.29658753
• 摩尔折射率: 100.6175 cm^3
• 极化性: 33.80975 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.21
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6