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

• ChemBase编号: 646870
• 分子式: C23H25F2N5O
• 平均质量: 425.4743064
• 单一同位素质量: 425.20271689
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(cc(c2)F)F)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc(F)cc(c1)F)Nc1ccccc1C
• InChI: InChI=1S/C23H25F2N5O/c1-16-4-2-3-5-21(16)27-23(31)28-22-6-9-26-30(22)20-7-10-29(11-8-20)15-17-12-18(24)14-19(25)13-17/h2-6,9,12-14,20H,7-8,10-11,15H2,1H3,(H2,27,28,31)
• InChIKey: IJARSRDYVXDVGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2965567
• LogD (pH = 7.4): 3.8877764
• Log P: 4.1859107
• 摩尔折射率: 129.7472 cm^3
• 极化性: 43.36234 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: 3.67
• LOG S: -6.66
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5