3-(2,5-dioxoimidazolidin-4-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 836222
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: n1(ncc(c1)CNC(=O)CCC1C(=O)NC(=O)N1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H19N5O4/c1-26-14-5-3-2-4-13(14)22-10-11(9-19-22)8-18-15(23)7-6-12-16(24)21-17(25)20-12/h2-5,9-10,12H,6-8H2,1H3,(H,18,23)(H2,20,21,24,25)
• InChIKey: JJFVQHSWKWARMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.635439
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.16531433
• LogD (pH = 7.4): -0.16774286
• Log P: -0.16525312
• 摩尔折射率: 92.4868 cm^3
• 极化性: 35.77353 Å^3
• 极化表面积: 114.35 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: -0.36
• LOG S: -2.81
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 7