N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide

• ChemBase编号: 556090
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(NC(=O)N(C1)C)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)C1NC(=O)N(C1)C)C
• InChI: InChI=1S/C17H21N5O3/c1-20(16(23)15-11-21(2)17(24)19-15)9-12-8-18-22(10-12)13-5-4-6-14(7-13)25-3/h4-8,10,15H,9,11H2,1-3H3,(H,19,24)
• InChIKey: UVLOHQZAMGHITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-2-oxo-4-imidazolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1569395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11860757
• LogD (pH = 7.4): 0.11863779
• Log P: 0.118638866
• 摩尔折射率: 92.7467 cm^3
• 极化性: 35.659504 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.01
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5