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

• ChemBase编号: 690030
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cn(nc1)c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H21N5O4/c1-21-15(17(25)22(2)18(21)26)8-16(24)19-9-12-10-20-23(11-12)13-5-4-6-14(7-13)27-3/h4-7,10-11,15H,8-9H2,1-3H3,(H,19,24)
• InChIKey: TUYBDNFINXLFLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.15797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.006593611
• LogD (pH = 7.4): -0.006562664
• Log P: -0.006562194
• 摩尔折射率: 97.5252 cm^3
• 极化性: 37.602085 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.12
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6