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

• ChemBase编号: 522978
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(nc(nn1CCC)C)c1ccc(n2nccc2)cc1
• Canonical SMILES: CCCn1nc(nc1c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C15H17N5/c1-3-10-20-15(17-12(2)18-20)13-5-7-14(8-6-13)19-11-4-9-16-19/h4-9,11H,3,10H2,1-2H3
• InChIKey: OODKJYBQJQMVNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0736368
• LogD (pH = 7.4): 3.0737927
• Log P: 3.0737948
• 摩尔折射率: 101.4958 cm^3
• 极化性: 30.81577 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 2.79
• LOG S: -3.53
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4