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

• ChemBase编号: 645039
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(n(nc(n1)C)c1cc(ccc1)C)Cn1nc(c(c1C)C)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C17H21N5/c1-11-7-6-8-16(9-11)22-17(18-15(5)20-22)10-21-14(4)12(2)13(3)19-21/h6-9H,10H2,1-5H3
• InChIKey: VAZDQXDTRZJRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(3-methylphenyl)-5-[(trimethyl-1H-pyrazol-1-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-1-(3-methylphenyl)-5-[(trimethylpyrazol-1-yl)methyl]-1,2,4-triazole
• 别名: 3-methyl-1-(3-methylphenyl)-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-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): 3.4261737
• LogD (pH = 7.4): 3.4285223
• Log P: 3.4285524
• 摩尔折射率: 100.8848 cm^3
• 极化性: 33.501278 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 3.06
• LOG S: -3.96
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3