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

• ChemBase编号: 794954
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(C(c2c([nH]nc2C)C)C)C)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C18H21N5O3/c1-10-16(11(2)21-20-10)12(3)22(4)17(25)13-5-7-14(8-6-13)23-9-15(24)19-18(23)26/h5-8,12H,9H2,1-4H3,(H,20,21)(H,19,24,26)
• InChIKey: QQCCDUDVQDTWPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5027434
• LogD (pH = 7.4): 0.49633992
• Log P: 0.5055701
• 摩尔折射率: 97.0522 cm^3
• 极化性: 35.863464 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.07
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4