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

• ChemBase编号: 525012
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OC)ccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C23H26FN5O2/c1-31-21-7-2-4-17(14-21)16-28-12-9-20(10-13-28)29-22(8-11-25-29)27-23(30)26-19-6-3-5-18(24)15-19/h2-8,11,14-15,20H,9-10,12-13,16H2,1H3,(H2,26,27,30)
• InChIKey: LITBEOJXTGPVSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.34143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6206542
• LogD (pH = 7.4): 2.3898985
• Log P: 3.372116
• 摩尔折射率: 130.9528 cm^3
• 极化性: 44.43725 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.55
• LOG S: -5.78
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5