3-benzyl-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1H-1,2,4-triazole

• ChemBase编号: 510155
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: c1(c2nc(n[nH]2)Cc2ccccc2)n[nH]c2c1CCC2
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H15N5/c1-2-5-10(6-3-1)9-13-16-15(20-18-13)14-11-7-4-8-12(11)17-19-14/h1-3,5-6H,4,7-9H2,(H,17,19)(H,16,18,20)
• InChIKey: SXIANGZELZLQIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.0262985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3791125
• LogD (pH = 7.4): 3.2910974
• Log P: 3.380389
• 摩尔折射率: 89.5955 cm^3
• 极化性: 29.336323 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.46
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3