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

• ChemBase编号: 704747
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(=O)C
• InChI: InChI=1S/C19H23N5O4/c1-13(25)18(26)23-11-8-14(9-12-23)24-17(7-10-20-24)22-19(27)21-15-5-3-4-6-16(15)28-2/h3-7,10,14H,8-9,11-12H2,1-2H3,(H2,21,22,27)
• InChIKey: AJSRHIKPLKRZDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.43
• LOG S: -2.38
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.0209926
• LogD (pH = 7.4): 1.0208575
• Log P: 1.0210551
• 摩尔折射率: 115.741 cm^3
• 极化性: 38.76745 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.721219
• 质子受体: 5
• 质子供体: 2