2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase编号: 347673
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H20N4O2/c24-19(17-13-6-3-8-14(13)21-22-17)23-10-4-5-12(11-23)18-20-15-7-1-2-9-16(15)25-18/h1-2,7,9,12H,3-6,8,10-11H2,(H,21,22)
• InChIKey: NUYZURBXNRWIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-1,3-benzoxazole
• 别名: 2-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-3-yl]-1,3-benzoxazole

理论计算性质

JChem

• Acid pKa: 13.944894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6283412
• LogD (pH = 7.4): 2.6283455
• Log P: 2.6283457
• 摩尔折射率: 93.9059 cm^3
• 极化性: 36.187653 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.01
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2