1-(2-chlorophenyl)-3-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 738158
• 分子式: C19H21ClN6O2
• 平均质量: 400.86204
• 单一同位素质量: 400.14145162
• SMILES: c1(n(ncc1)C1CCN(Cc2nocc2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(CC1)Cc1ccon1
• InChI: InChI=1S/C19H21ClN6O2/c20-16-3-1-2-4-17(16)22-19(27)23-18-5-9-21-26(18)15-6-10-25(11-7-15)13-14-8-12-28-24-14/h1-5,8-9,12,15H,6-7,10-11,13H2,(H2,22,23,27)
• InChIKey: XKNABWFPMYFFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-3-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-chlorophenyl)-3-{2-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-chlorophenyl)-N'-{1-[1-(3-isoxazolylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 10.833821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99961865
• LogD (pH = 7.4): 2.311546
• Log P: 2.4371474
• 摩尔折射率: 119.9978 cm^3
• 极化性: 40.172123 Å^3
• 极化表面积: 88.22 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: 6
• 质子供体: 2
• Log P: 1.62
• LOG S: -5.0
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 5