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

• ChemBase编号: 426014
• 分子式: C23H32FN5O
• 平均质量: 413.5314832
• 单一同位素质量: 413.25908889
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCC1CCCC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCCC1CCCC1)Nc1cccc(c1)F
• InChI: InChI=1S/C23H32FN5O/c24-19-8-3-9-20(17-19)26-23(30)27-22-10-13-25-29(22)21-11-15-28(16-12-21)14-4-7-18-5-1-2-6-18/h3,8-10,13,17-18,21H,1-2,4-7,11-12,14-16H2,(H2,26,27,30)
• InChIKey: IWFQDTJWMQKWBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.346192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9248418
• LogD (pH = 7.4): 2.275398
• Log P: 4.1663723
• 摩尔折射率: 130.3 cm^3
• 极化性: 44.482468 Å^3
• 极化表面积: 62.19 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: 4.82
• LOG S: -6.84
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7