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

• ChemBase编号: 476164
• 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)CCc2ncccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCc1ccccn1)Nc1cccc(c1)F
• InChI: InChI=1S/C23H25FN6O2/c24-17-4-3-6-19(16-17)27-23(32)28-21-9-13-26-30(21)20-10-14-29(15-11-20)22(31)8-7-18-5-1-2-12-25-18/h1-6,9,12-13,16,20H,7-8,10-11,14-15H2,(H2,27,28,32)
• InChIKey: AMZMEYMATSAXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(1-{1-[3-(pyridin-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-(2-{1-[3-(pyridin-2-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(3-fluorophenyl)-N'-(1-{1-[3-(2-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): 1.9211406
• LogD (pH = 7.4): 1.9666975
• Log P: 1.9673606
• 摩尔折射率: 130.8904 cm^3
• 极化性: 44.499454 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: -6.68
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6