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

• ChemBase编号: 317960
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCCN1CCNC1=O
• InChI: InChI=1S/C13H20N6O2/c1-18-11(8-10(17-18)9-2-3-9)16-12(20)14-4-6-19-7-5-15-13(19)21/h8-9H,2-7H2,1H3,(H,15,21)(H2,14,16,20)
• InChIKey: LDQIQRIEMATHKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.02389
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.50676924
• LogD (pH = 7.4): -0.5064563
• Log P: -0.50645137
• 摩尔折射率: 88.5365 cm^3
• 极化性: 28.712423 Å^3
• 极化表面积: 91.29 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: 3
• 质子供体: 3
• Log P: 0.46
• LOG S: -1.73
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5