N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide

• ChemBase编号: 455619
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H19N5O3/c1-22(9-13-8-15(21-20-13)11-2-3-11)17(25)12-4-6-14(7-5-12)23-10-16(24)19-18(23)26/h4-8,11H,2-3,9-10H2,1H3,(H,20,21)(H,19,24,26)
• InChIKey: ZYSOPYMHPCKSLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4626279
• LogD (pH = 7.4): 0.45366853
• Log P: 0.46286613
• 摩尔折射率: 94.7131 cm^3
• 极化性: 35.225414 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -0.25
• LOG S: -2.87
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5