N,1-dimethyl-2-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}imidazolidine-4-carboxamide

• ChemBase编号: 615413
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: C1(NC(=O)N(C1)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)C1NC(=O)N(C1)C
• InChI: InChI=1S/C16H19N5O2/c1-19(15(22)14-11-20(2)16(23)18-14)10-12-5-3-6-13(9-12)21-8-4-7-17-21/h3-9,14H,10-11H2,1-2H3,(H,18,23)
• InChIKey: QKKVCXSOCVHWOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.317553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27625299
• LogD (pH = 7.4): 0.27630895
• Log P: 0.27631012
• 摩尔折射率: 86.2835 cm^3
• 极化性: 33.12483 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.82
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4