1-(4-fluorophenyl)-3-{[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 724991
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: C(=O)(Nc1ccc(F)cc1)NCC1CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)NCC1CCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H20FN5O/c17-13-1-3-14(4-2-13)21-16(23)20-9-12-5-8-22(10-12)11-15-18-6-7-19-15/h1-4,6-7,12H,5,8-11H2,(H,18,19)(H2,20,21,23)
• InChIKey: XFLNOOVUYZSNNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.595877
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.52728426
• LogD (pH = 7.4): 0.8058809
• Log P: 1.0073532
• 摩尔折射率: 87.1745 cm^3
• 极化性: 32.442337 Å^3
• 极化表面积: 73.05 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: 1.54
• LOG S: -2.83
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5