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

• ChemBase编号: 602325
• 分子式: C26H26FN5O
• 平均质量: 443.5159432
• 单一同位素质量: 443.2121387
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(cc2)cccc3)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)cccc2)Nc1cccc(c1)F
• InChI: InChI=1S/C26H26FN5O/c27-22-6-3-7-23(17-22)29-26(33)30-25-10-13-28-32(25)24-11-14-31(15-12-24)18-19-8-9-20-4-1-2-5-21(20)16-19/h1-10,13,16-17,24H,11-12,14-15,18H2,(H2,29,30,33)
• InChIKey: DXURIMUNQRDCLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3424225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3972353
• LogD (pH = 7.4): 3.0518556
• Log P: 4.519264
• 摩尔折射率: 140.9398 cm^3
• 极化性: 49.405262 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: 4.8
• LOG S: -7.1
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5