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

• ChemBase编号: 701641
• 分子式: C22H21F2N5O2
• 平均质量: 425.4312464
• 单一同位素质量: 425.16633138
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(F)ccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H21F2N5O2/c23-16-4-1-3-15(13-16)21(30)28-11-8-19(9-12-28)29-20(7-10-25-29)27-22(31)26-18-6-2-5-17(24)14-18/h1-7,10,13-14,19H,8-9,11-12H2,(H2,26,27,31)
• InChIKey: GQPGEADHDPQDBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0290244
• LogD (pH = 7.4): 3.029037
• Log P: 3.029085
• 摩尔折射率: 125.0351 cm^3
• 极化性: 41.2213 Å^3
• 极化表面积: 79.26 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: 2.48
• LOG S: -7.35
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4