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

• ChemBase编号: 436551
• 分子式: C24H25FN6O
• 平均质量: 432.4933032
• 单一同位素质量: 432.20738767
• SMILES: c1(n(ncc1)C1CCN(Cc2c[nH]c3c2cccc3)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1c[nH]c2c1cccc2)Nc1cccc(c1)F
• InChI: InChI=1S/C24H25FN6O/c25-18-4-3-5-19(14-18)28-24(32)29-23-8-11-27-31(23)20-9-12-30(13-10-20)16-17-15-26-22-7-2-1-6-21(17)22/h1-8,11,14-15,20,26H,9-10,12-13,16H2,(H2,28,29,32)
• InChIKey: SFNFEFKWIQHFLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.343229
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.402536
• LogD (pH = 7.4): 1.9711267
• Log P: 3.6285493
• 摩尔折射率: 135.5761 cm^3
• 极化性: 47.101162 Å^3
• 极化表面积: 77.98 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: 3
• Log P: 3.62
• LOG S: -6.34
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 5