1-[1-(3,5-difluorophenyl)ethyl]-3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 746365
• 分子式: C16H20F2N4O
• 平均质量: 322.3530064
• 单一同位素质量: 322.16051772
• SMILES: c1(n(ncc1)CC(C)C)NC(=O)NC(c1cc(cc(c1)F)F)C
• Canonical SMILES: CC(Cn1nccc1NC(=O)NC(c1cc(F)cc(c1)F)C)C
• InChI: InChI=1S/C16H20F2N4O/c1-10(2)9-22-15(4-5-19-22)21-16(23)20-11(3)12-6-13(17)8-14(18)7-12/h4-8,10-11H,9H2,1-3H3,(H2,20,21,23)
• InChIKey: ACWHABIIYNEIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-difluorophenyl)ethyl]-3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[1-(3,5-difluorophenyl)ethyl]-3-[2-(2-methylpropyl)pyrazol-3-yl]urea
• 别名: N-[1-(3,5-difluorophenyl)ethyl]-N'-(1-isobutyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.30517
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2889266
• LogD (pH = 7.4): 3.2889917
• Log P: 3.288993
• 摩尔折射率: 95.8595 cm^3
• 极化性: 31.279936 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.46
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5