1-(4-cyano-2-fluorophenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 824014
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)F)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1ccc(cc1F)C#N
• InChI: InChI=1S/C17H23FN4O2/c1-24-8-2-6-22-7-5-14(12-22)11-20-17(23)21-16-4-3-13(10-19)9-15(16)18/h3-4,9,14H,2,5-8,11-12H2,1H3,(H2,20,21,23)
• InChIKey: KWBISRIAFYMTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyano-2-fluorophenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(4-cyano-2-fluorophenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(4-cyano-2-fluorophenyl)-N'-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.433566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1731105
• LogD (pH = 7.4): -0.8458405
• Log P: 1.0734663
• 摩尔折射率: 91.9106 cm^3
• 极化性: 34.09525 Å^3
• 极化表面积: 77.39 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.12
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 7