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

• ChemBase编号: 762133
• 分子式: C21H26FN7O
• 平均质量: 411.4758432
• 单一同位素质量: 411.21828671
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)CC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C21H26FN7O/c1-2-28-15-16(13-24-28)14-27-10-7-19(8-11-27)29-20(6-9-23-29)26-21(30)25-18-5-3-4-17(22)12-18/h3-6,9,12-13,15,19H,2,7-8,10-11,14H2,1H3,(H2,25,26,30)
• InChIKey: OHWPXOPWYULNFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0528174
• LogD (pH = 7.4): 1.6966667
• Log P: 2.3144555
• 摩尔折射率: 138.1416 cm^3
• 极化性: 42.352715 Å^3
• 极化表面积: 80.01 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: 6
• 质子供体: 2
• Log P: 2.27
• LOG S: -5.92
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 5