3-cyclopropyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 725684
• 分子式: C12H17N5
• 平均质量: 231.29688
• 单一同位素质量: 231.14839557
• SMILES: n1c(n[nH]c1CCc1c([nH]nc1C)C)C1CC1
• Canonical SMILES: Cc1[nH]nc(c1CCc1[nH]nc(n1)C1CC1)C
• InChI: InChI=1S/C12H17N5/c1-7-10(8(2)15-14-7)5-6-11-13-12(17-16-11)9-3-4-9/h9H,3-6H2,1-2H3,(H,14,15)(H,13,16,17)
• InChIKey: KSEFFZGBRKSZPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.438807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9591134
• LogD (pH = 7.4): 1.9630775
• Log P: 1.963519
• 摩尔折射率: 68.1353 cm^3
• 极化性: 24.43382 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: 0.71
• LOG S: -1.49
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4