3-{1-[1-(2,2-difluoroethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea

• ChemBase编号: 458142
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: c1(n(ncc1)C1CCN(CC(F)F)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: FC(CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F)F
• InChI: InChI=1S/C17H20F3N5O/c18-12-2-1-3-13(10-12)22-17(26)23-16-4-7-21-25(16)14-5-8-24(9-6-14)11-15(19)20/h1-4,7,10,14-15H,5-6,8-9,11H2,(H2,22,23,26)
• InChIKey: RGACEGIALUCNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2,2-difluoroethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(2,2-difluoroethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-N'-(3-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.341002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8099794
• LogD (pH = 7.4): 2.2613575
• Log P: 2.27165
• 摩尔折射率: 104.4374 cm^3
• 极化性: 33.75391 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 3.1
• LOG S: -4.53
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4