1-(4-cyano-2,5-difluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase编号: 851211
• 分子式: C15H18F2N4O
• 平均质量: 308.3264264
• 单一同位素质量: 308.14486766
• SMILES: c1(cc(c(C#N)cc1F)F)NC(=O)NCCC1N(CCC1)C
• Canonical SMILES: N#Cc1cc(F)c(cc1F)NC(=O)NCCC1CCCN1C
• InChI: InChI=1S/C15H18F2N4O/c1-21-6-2-3-11(21)4-5-19-15(22)20-14-8-12(16)10(9-18)7-13(14)17/h7-8,11H,2-6H2,1H3,(H2,19,20,22)
• InChIKey: HAIQZCBCKGZVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyano-2,5-difluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• IUPAC传统名: 1-(4-cyano-2,5-difluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• 别名: N-(4-cyano-2,5-difluorophenyl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.2442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5403978
• LogD (pH = 7.4): -0.11550218
• Log P: 1.6834449
• 摩尔折射率: 80.7445 cm^3
• 极化性: 29.448637 Å^3
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.35
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 4