N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 371425
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H16N6O2/c1-22(16(23)14-10-5-4-7-11(10)19-20-14)9-13-18-15(21-24-13)12-6-2-3-8-17-12/h2-3,6,8H,4-5,7,9H2,1H3,(H,19,20)
• InChIKey: LTNVBGAYHVZABF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8167509
• LogD (pH = 7.4): 1.8167547
• Log P: 1.8167548
• 摩尔折射率: 98.5958 cm^3
• 极化性: 32.447495 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.02
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4