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

• ChemBase编号: 491140
• 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)NCCCc2c([nH]nc2C)C)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H21N5O3/c1-11-15(12(2)22-21-11)4-3-9-19-17(25)13-5-7-14(8-6-13)23-10-16(24)20-18(23)26/h5-8H,3-4,9-10H2,1-2H3,(H,19,25)(H,21,22)(H,20,24,26)
• InChIKey: LJHNMQYVSONVLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064497
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5949867
• LogD (pH = 7.4): 0.58930945
• Log P: 0.5985489
• 摩尔折射率: 97.0927 cm^3
• 极化性: 35.86586 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.55
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6