3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 387307
• 分子式: C15H23N5O4
• 平均质量: 337.37422
• 单一同位素质量: 337.17500424
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCC1C(=O)NC(=O)N1)CCO
• Canonical SMILES: OCCN(C(=O)CCC1NC(=O)NC1=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H23N5O4/c1-9-11(10(2)19(3)18-9)8-20(6-7-21)13(22)5-4-12-14(23)17-15(24)16-12/h12,21H,4-8H2,1-3H3,(H2,16,17,23,24)
• InChIKey: WDEUQKBFMHYBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.636539
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8031378
• LogD (pH = 7.4): -1.803544
• Log P: -1.8010348
• 摩尔折射率: 97.4955 cm^3
• 极化性: 32.654938 Å^3
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.64
• LOG S: -1.57
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 7