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

• ChemBase编号: 447508
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)NCCN1CCNC1=O
• InChI: InChI=1S/C15H24N6O2/c22-14(16-8-10-20-11-9-17-15(20)23)19-13-6-7-18-21(13)12-4-2-1-3-5-12/h6-7,12H,1-5,8-11H2,(H,17,23)(H2,16,19,22)
• InChIKey: PBEZVHBQIJONPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0141535
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.3815903
• LogD (pH = 7.4): 0.381651
• Log P: 0.38165277
• 摩尔折射率: 97.56 cm^3
• 极化性: 32.445168 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: 1.46
• LOG S: -2.78
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5