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

• ChemBase编号: 729232
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(c2cc(n[nH]2)c2ccccc2)nc(nn1CCC)C
• Canonical SMILES: CCCn1nc(nc1c1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C15H17N5/c1-3-9-20-15(16-11(2)19-20)14-10-13(17-18-14)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,17,18)
• InChIKey: MYOLXTGDLQDWRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.240884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3061905
• LogD (pH = 7.4): 3.3002822
• Log P: 3.3063269
• 摩尔折射率: 101.4632 cm^3
• 极化性: 31.52262 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: 2.7
• LOG S: -3.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4