1-(3-fluorophenyl)-3-(1-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase编号: 617284
• 分子式: C24H26FN5O2
• 平均质量: 435.4939432
• 单一同位素质量: 435.20705332
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(C)cccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)Cc1ccccc1C)Nc1cccc(c1)F
• InChI: InChI=1S/C24H26FN5O2/c1-17-5-2-3-6-18(17)15-23(31)29-13-10-21(11-14-29)30-22(9-12-26-30)28-24(32)27-20-8-4-7-19(25)16-20/h2-9,12,16,21H,10-11,13-15H2,1H3,(H2,27,28,32)
• InChIKey: KJRLKQOEKMTVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(1-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-(2-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(3-fluorophenyl)-N'-(1-{1-[(2-methylphenyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)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): 3.379909
• LogD (pH = 7.4): 3.379922
• Log P: 3.3799698
• 摩尔折射率: 133.9113 cm^3
• 极化性: 45.297085 Å^3
• 极化表面积: 79.26 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: 4.63
• LOG S: -7.12
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5