3-[1-(1-ethylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea

• ChemBase编号: 552672
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: c1(n(ncc1)C1CCN(CC1)CC)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C17H22FN5O/c1-2-22-10-7-15(8-11-22)23-16(6-9-19-23)21-17(24)20-14-5-3-4-13(18)12-14/h3-6,9,12,15H,2,7-8,10-11H2,1H3,(H2,20,21,24)
• InChIKey: XJYUIKIBWLWOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.342799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0164906
• LogD (pH = 7.4): 0.59658116
• Log P: 2.1621222
• 摩尔折射率: 104.6256 cm^3
• 极化性: 34.184196 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -4.64
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3