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

• ChemBase编号: 321905
• 分子式: C15H22ClN5O3
• 平均质量: 355.81988
• 单一同位素质量: 355.14111727
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCn1nc(c(c1C)Cl)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H22ClN5O3/c1-9-13(16)10(2)21(18-9)7-5-6-17-12(22)8-11-14(23)20(4)15(24)19(11)3/h11H,5-8H2,1-4H3,(H,17,22)
• InChIKey: NIPDEVMJDZKHGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.89
• 极化表面积: 87.54 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.107812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43521342
• LogD (pH = 7.4): -0.43467268
• Log P: -0.4346657
• 摩尔折射率: 100.4915 cm^3
• 极化性: 34.026665 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6