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

• ChemBase编号: 562645
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-2-17(25)23-11-8-13(9-12-23)24-16(7-10-20-24)22-18(26)21-15-6-4-3-5-14(15)19/h3-7,10,13H,2,8-9,11-12H2,1H3,(H2,21,22,26)
• InChIKey: YFAFTDCXGVFDEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.194025
• LogD (pH = 7.4): 2.1939344
• Log P: 2.1940873
• 摩尔折射率: 113.3635 cm^3
• 极化性: 38.033493 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.09
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4