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

• ChemBase编号: 422546
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(ccc2)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C23H26FN5O/c1-17-4-2-5-18(14-17)16-28-12-9-21(10-13-28)29-22(8-11-25-29)27-23(30)26-20-7-3-6-19(24)15-20/h2-8,11,14-15,21H,9-10,12-13,16H2,1H3,(H2,26,27,30)
• InChIKey: JSTFRAMBYQAENN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.342243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.95632327
• LogD (pH = 7.4): 2.631902
• Log P: 4.0432086
• 摩尔折射率: 129.5308 cm^3
• 极化性: 43.670757 Å^3
• 极化表面积: 62.19 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: 4.13
• LOG S: -6.45
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5