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

• ChemBase编号: 609737
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: c1(n(ncc1)C1CCN(CC1)CCO)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: OCCN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C17H22FN5O2/c18-13-2-1-3-14(12-13)20-17(25)21-16-4-7-19-23(16)15-5-8-22(9-6-15)10-11-24/h1-4,7,12,15,24H,5-6,8-11H2,(H2,20,21,25)
• InChIKey: FOVTYHKIYAWAHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8015176
• LogD (pH = 7.4): -0.059876174
• Log P: 1.1152123
• 摩尔折射率: 106.1693 cm^3
• 极化性: 34.839657 Å^3
• 极化表面积: 82.42 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: 5
• 质子供体: 3
• Log P: 1.27
• LOG S: -3.88
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 5