2-(1,2-benzoxazol-3-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide

• ChemBase编号: 381563
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1[nH]c2c(c1CNC(=O)Cc1noc3c1cccc3)CCC2
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H16N4O2/c21-16(8-13-11-4-1-2-7-15(11)22-20-13)17-9-14-10-5-3-6-12(10)18-19-14/h1-2,4,7H,3,5-6,8-9H2,(H,17,21)(H,18,19)
• InChIKey: JEGMQGQGUZNLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide
• 别名: 2-(1,2-benzisoxazol-3-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.648349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6787968
• LogD (pH = 7.4): 1.6789078
• Log P: 1.6789094
• 摩尔折射率: 82.1727 cm^3
• 极化性: 31.602894 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.2
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4