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

• ChemBase编号: 559526
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CC2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CC1)Nc1ccccc1Cl
• InChI: InChI=1S/C19H22ClN5O2/c20-15-3-1-2-4-16(15)22-19(27)23-17-7-10-21-25(17)14-8-11-24(12-9-14)18(26)13-5-6-13/h1-4,7,10,13-14H,5-6,8-9,11-12H2,(H2,22,23,27)
• InChIKey: FCQYZCQKEAZOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-3-[1-(1-cyclopropanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(2-chlorophenyl)-3-[2-(1-cyclopropanecarbonylpiperidin-4-yl)pyrazol-3-yl]urea
• 别名: N-(2-chlorophenyl)-N'-{1-[1-(cyclopropylcarbonyl)piperidin-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): 2.2732854
• LogD (pH = 7.4): 2.2731948
• Log P: 2.2733476
• 摩尔折射率: 116.1358 cm^3
• 极化性: 39.1495 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: 2.36
• LOG S: -4.04
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4