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

• ChemBase编号: 540814
• 分子式: C13H18ClN5O3
• 平均质量: 327.76672
• 单一同位素质量: 327.10981714
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)CCC1C(=O)NC(=O)N1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C13H18ClN5O3/c1-7-11(14)8(2)19(18-7)6-5-15-10(20)4-3-9-12(21)17-13(22)16-9/h9H,3-6H2,1-2H3,(H,15,20)(H2,16,17,21,22)
• InChIKey: QXHVYFQSOIARNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632247
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6538814
• LogD (pH = 7.4): -0.6558308
• Log P: -0.6533164
• 摩尔折射率: 90.5877 cm^3
• 极化性: 30.38557 Å^3
• 极化表面积: 105.12 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: 3
• Log P: -0.28
• LOG S: -2.66
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6