3-cyclopropyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 584033
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: n1c(n[nH]c1c1cc(Cn2nccc2)ccc1)C1CC1
• Canonical SMILES: c1cc(Cn2cccn2)cc(c1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H15N5/c1-3-11(10-20-8-2-7-16-20)9-13(4-1)15-17-14(18-19-15)12-5-6-12/h1-4,7-9,12H,5-6,10H2,(H,17,18,19)
• InChIKey: JBDFZVJJCMUSLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.300591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9838111
• LogD (pH = 7.4): 2.9347763
• Log P: 2.984677
• 摩尔折射率: 99.5607 cm^3
• 极化性: 29.396837 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.25
• LOG S: -2.2
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4