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

• ChemBase编号: 627324
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)n[nH]c2c1CCC2
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H17N5/c1-2-5-11(6-3-1)9-10-14-17-16(21-19-14)15-12-7-4-8-13(12)18-20-15/h1-3,5-6H,4,7-10H2,(H,18,20)(H,17,19,21)
• InChIKey: LWHODLLPZSSUCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.223278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7998066
• LogD (pH = 7.4): 3.7416785
• Log P: 3.8006282
• 摩尔折射率: 94.1965 cm^3
• 极化性: 31.104652 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -3.89
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4