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

• ChemBase编号: 489998
• 分子式: C23H25FN6O2
• 平均质量: 436.4820032
• 单一同位素质量: 436.20230229
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2cnccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCc1cccnc1)Nc1cccc(c1)F
• InChI: InChI=1S/C23H25FN6O2/c24-18-4-1-5-19(15-18)27-23(32)28-21-8-12-26-30(21)20-9-13-29(14-10-20)22(31)7-6-17-3-2-11-25-16-17/h1-5,8,11-12,15-16,20H,6-7,9-10,13-14H2,(H2,27,28,32)
• InChIKey: YNWBCJVKEVULOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0014722
• LogD (pH = 7.4): 2.0920744
• Log P: 2.0934446
• 摩尔折射率: 131.3142 cm^3
• 极化性: 44.49899 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -6.45
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6