3-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 669105
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: c1(n(nc(c1)C)CCC(C)C)NC(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CC(CCn1nc(cc1NC(=O)NCCN1CCNC1=O)C)C
• InChI: InChI=1S/C15H26N6O2/c1-11(2)4-7-21-13(10-12(3)19-21)18-14(22)16-5-8-20-9-6-17-15(20)23/h10-11H,4-9H2,1-3H3,(H,17,23)(H2,16,18,22)
• InChIKey: YSVXMOFNKRHNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 3-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.020705
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.32412797
• LogD (pH = 7.4): 0.32466272
• Log P: 0.32467052
• 摩尔折射率: 99.5595 cm^3
• 极化性: 33.08285 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.1
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 7