3-cyclopentyl-5-[4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 683287
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1c(n[nH]c1c1ccc(n2nccc2)cc1)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1n[nH]c(n1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H17N5/c1-2-5-12(4-1)15-18-16(20-19-15)13-6-8-14(9-7-13)21-11-3-10-17-21/h3,6-12H,1-2,4-5H2,(H,18,19,20)
• InChIKey: SJEYYEJXUPOREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-[4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-5-[4-(pyrazol-1-yl)phenyl]-1H-1,2,4-triazole
• 别名: 3-cyclopentyl-5-[4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.588765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.750391
• LogD (pH = 7.4): 3.724431
• Log P: 3.7508903
• 摩尔折射率: 93.6084 cm^3
• 极化性: 32.006893 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.1
• LOG S: -3.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3