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

• ChemBase编号: 335323
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c1(c2nnn(c2)CCc2c([nH]nc2C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1nnn(c1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H23N7/c1-5-7-23-13(4)15(9-17-23)16-10-22(21-20-16)8-6-14-11(2)18-19-12(14)3/h9-10H,5-8H2,1-4H3,(H,18,19)
• InChIKey: TVOJXZNUAVOODY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.175821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2045927
• LogD (pH = 7.4): 2.2082603
• Log P: 2.2083073
• 摩尔折射率: 114.2045 cm^3
• 极化性: 34.68518 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.41
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6