1-(2-chlorophenyl)-3-(1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase编号: 566649
• 分子式: C22H22ClF2N5O
• 平均质量: 445.8927864
• 单一同位素质量: 445.14809447
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)F)F)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)F)F)Nc1ccccc1Cl
• InChI: InChI=1S/C22H22ClF2N5O/c23-17-3-1-2-4-20(17)27-22(31)28-21-7-10-26-30(21)16-8-11-29(12-9-16)14-15-5-6-18(24)19(25)13-15/h1-7,10,13,16H,8-9,11-12,14H2,(H2,27,28,31)
• InChIKey: BYZQCXNBXGIXQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3602371
• LogD (pH = 7.4): 3.9641533
• Log P: 4.276534
• 摩尔折射率: 129.5108 cm^3
• 极化性: 43.530167 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 3.85
• LOG S: -6.79
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5