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

• ChemBase编号: 580046
• 分子式: C22H28FN5O2
• 平均质量: 413.4884232
• 单一同位素质量: 413.22270338
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2CCCC2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CC1CCCC1)Nc1cccc(c1)F
• InChI: InChI=1S/C22H28FN5O2/c23-17-6-3-7-18(15-17)25-22(30)26-20-8-11-24-28(20)19-9-12-27(13-10-19)21(29)14-16-4-1-2-5-16/h3,6-8,11,15-16,19H,1-2,4-5,9-10,12-14H2,(H2,25,26,30)
• InChIKey: XGQGCWRIUVXSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(2-cyclopentylacetyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(cyclopentylacetyl)-4-piperidinyl]-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): 2.8896823
• LogD (pH = 7.4): 2.8896956
• Log P: 2.8897436
• 摩尔折射率: 125.3245 cm^3
• 极化性: 42.443916 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -6.87
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5