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

• ChemBase编号: 528376
• 分子式: C14H14N8O
• 平均质量: 310.31396
• 单一同位素质量: 310.12905711
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(n[nH]1)c1nccnc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C14H14N8O/c23-14(12-8-2-1-3-9(8)19-21-12)17-7-11-18-13(22-20-11)10-6-15-4-5-16-10/h4-6H,1-3,7H2,(H,17,23)(H,19,21)(H,18,20,22)
• InChIKey: JQYYSWMWEADTDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2465515
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.19057326
• LogD (pH = 7.4): 0.13525824
• Log P: 0.19133365
• 摩尔折射率: 93.7876 cm^3
• 极化性: 30.544851 Å^3
• 极化表面积: 125.13 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: 3
• Log P: -0.48
• LOG S: -2.36
• 极化表面积: 125.13 Å^2
• 可自由旋转的化学键: 4