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

• ChemBase编号: 437466
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: n1[nH]c2c(c1CNC(=O)Cc1nonc1C)CCC2
• Canonical SMILES: O=C(Cc1nonc1C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H15N5O2/c1-7-10(17-19-16-7)5-12(18)13-6-11-8-3-2-4-9(8)14-15-11/h2-6H2,1H3,(H,13,18)(H,14,15)
• InChIKey: BABISXSDDGDRKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.169766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.015588966
• LogD (pH = 7.4): 0.015699463
• Log P: 0.015701536
• 摩尔折射率: 69.3651 cm^3
• 极化性: 25.080954 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.04
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4