4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase编号: 698953
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCN2C(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H23N5O2/c1-13-11-14(2)23(21-13)12-15-3-5-16(6-4-15)17(24)19-7-9-22-10-8-20-18(22)25/h3-6,11H,7-10,12H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: FEVRTVDRIAGNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.677437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49220318
• LogD (pH = 7.4): 0.49493614
• Log P: 0.4949713
• 摩尔折射率: 107.185 cm^3
• 极化性: 35.691845 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.56
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6