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

• ChemBase编号: 566982
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C15H15N7O/c23-15(13-10-2-1-3-11(10)19-21-13)17-8-12-18-14(22-20-12)9-4-6-16-7-5-9/h4-7H,1-3,8H2,(H,17,23)(H,19,21)(H,18,20,22)
• InChIKey: KHCHCHMVNPNQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(3-pyridin-4-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: 7.763485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0345207
• LogD (pH = 7.4): 0.8869724
• Log P: 1.0379877
• 摩尔折射率: 96.3165 cm^3
• 极化性: 31.388992 Å^3
• 极化表面积: 112.24 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: 3
• Log P: -0.08
• LOG S: -2.7
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4