1-(2-methoxyphenyl)-3-(1-{1-[1-(1-methylcyclopropyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase编号: 669535
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(n(ncc1)C1CCN(C(CC2(CC2)C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(CC1(C)CC1)C
• InChI: InChI=1S/C23H33N5O2/c1-17(16-23(2)11-12-23)27-14-9-18(10-15-27)28-21(8-13-24-28)26-22(29)25-19-6-4-5-7-20(19)30-3/h4-8,13,17-18H,9-12,14-16H2,1-3H3,(H2,25,26,29)
• InChIKey: QIXOFKQARFUORS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.799652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09259848
• LogD (pH = 7.4): 0.8046841
• Log P: 2.9891546
• 摩尔折射率: 131.6377 cm^3
• 极化性: 45.500317 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.76
• LOG S: -5.77
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6