1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 622481
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: c1(nnn(c1)Cc1n[nH]c2c1CCCCC2)c1ncc[nH]1
• Canonical SMILES: C1CCc2c(CC1)[nH]nc2Cn1nnc(c1)c1[nH]ccn1
• InChI: InChI=1S/C14H17N7/c1-2-4-10-11(5-3-1)17-18-12(10)8-21-9-13(19-20-21)14-15-6-7-16-14/h6-7,9H,1-5,8H2,(H,15,16)(H,17,18)
• InChIKey: DEEBQADCDKFNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(1H-imidazol-2-yl)-1,2,3-triazole
• 别名: 3-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 10.963349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9923571
• LogD (pH = 7.4): 2.0820124
• Log P: 2.0834262
• 摩尔折射率: 100.8953 cm^3
• 极化性: 29.848707 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.46
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 3