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

• ChemBase编号: 566627
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1(c(Cc2c([nH]nc2C)C)nnc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1cnnc1Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H17N5/c1-10-5-4-6-13(7-10)20-9-16-19-15(20)8-14-11(2)17-18-12(14)3/h4-7,9H,8H2,1-3H3,(H,17,18)
• InChIKey: HKBVVOGKLJOJED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4358835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8784107
• LogD (pH = 7.4): 1.881856
• Log P: 1.8819001
• 摩尔折射率: 91.855 cm^3
• 极化性: 29.986164 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.84
• LOG S: -3.58
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3