1-(2-methoxyphenyl)-3-[1-(1-propanoylpiperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 852402
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: CCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H25N5O3/c1-3-18(25)23-12-9-14(10-13-23)24-17(8-11-20-24)22-19(26)21-15-6-4-5-7-16(15)27-2/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H2,21,22,26)
• InChIKey: CBLMSSVROGFYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-[1-(1-propanoylpiperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-[2-(1-propanoylpiperidin-4-yl)pyrazol-3-yl]urea
• 别名: N-(2-methoxyphenyl)-N'-[1-(1-propionylpiperidin-4-yl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4323087
• LogD (pH = 7.4): 1.4321736
• Log P: 1.4323713
• 摩尔折射率: 115.0219 cm^3
• 极化性: 38.65563 Å^3
• 极化表面积: 88.49 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: 2.07
• LOG S: -3.68
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5