3-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea

• ChemBase编号: 434938
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCC2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCC1)Nc1cccc(c1)F
• InChI: InChI=1S/C20H24FN5O2/c21-15-5-2-6-16(13-15)23-20(28)24-18-7-10-22-26(18)17-8-11-25(12-9-17)19(27)14-3-1-4-14/h2,5-7,10,13-14,17H,1,3-4,8-9,11-12H2,(H2,23,24,28)
• InChIKey: NVZJWZOATPPTJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2565124
• LogD (pH = 7.4): 2.2565255
• Log P: 2.2565734
• 摩尔折射率: 116.1484 cm^3
• 极化性: 38.779217 Å^3
• 极化表面积: 79.26 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: 2.9
• LOG S: -4.49
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4