1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(1-propyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 566039
• 分子式: C19H25F2N5O
• 平均质量: 377.4315064
• 单一同位素质量: 377.20271689
• SMILES: c1(NC(=O)NC2CCN(Cc3cc(cc(c3)F)F)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1NC(=O)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H25F2N5O/c1-2-7-26-18(3-6-22-26)24-19(27)23-17-4-8-25(9-5-17)13-14-10-15(20)12-16(21)11-14/h3,6,10-12,17H,2,4-5,7-9,13H2,1H3,(H2,23,24,27)
• InChIKey: YEBQZYWIZSGBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(1-propyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(2-propylpyrazol-3-yl)urea
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-N'-(1-propyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.324607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.87228215
• LogD (pH = 7.4): 2.3374124
• Log P: 2.5342512
• 摩尔折射率: 112.4202 cm^3
• 极化性: 37.58128 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.48
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6