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

• ChemBase编号: 657340
• 分子式: C24H22FN5O2
• 平均质量: 431.4621832
• 单一同位素质量: 431.17575319
• SMILES: c1(n(ncc1)C1CCN(C(=O)C#Cc2ccccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C#Cc1ccccc1)Nc1cccc(c1)F
• InChI: InChI=1S/C24H22FN5O2/c25-19-7-4-8-20(17-19)27-24(32)28-22-11-14-26-30(22)21-12-15-29(16-13-21)23(31)10-9-18-5-2-1-3-6-18/h1-8,11,14,17,21H,12-13,15-16H2,(H2,27,28,32)
• InChIKey: QRSXDPZVFGSDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-{1-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-{2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(3-fluorophenyl)-N'-{1-[1-(3-phenyl-2-propynoyl)-4-piperidinyl]-1H-pyrazol-5-yl}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): 3.4076974
• LogD (pH = 7.4): 3.40771
• Log P: 3.4077582
• 摩尔折射率: 129.9528 cm^3
• 极化性: 44.273693 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: 2.9
• LOG S: -8.22
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5