3-{1-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea

• ChemBase编号: 407372
• 分子式: C22H20F3N5O2
• 平均质量: 443.4217096
• 单一同位素质量: 443.15690957
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(F)cccc2F)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1c(F)cccc1F)Nc1cccc(c1)F
• InChI: InChI=1S/C22H20F3N5O2/c23-14-3-1-4-15(13-14)27-22(32)28-19-7-10-26-30(19)16-8-11-29(12-9-16)21(31)20-17(24)5-2-6-18(20)25/h1-7,10,13,16H,8-9,11-12H2,(H2,27,28,32)
• InChIKey: FWKGAURPAIHAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(2,6-difluorobenzoyl)-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): 3.1717262
• LogD (pH = 7.4): 3.1717389
• Log P: 3.171787
• 摩尔折射率: 125.2515 cm^3
• 极化性: 40.990826 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: 2.65
• LOG S: -7.53
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4