1-(5-{[1-(2,5-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-4H-1,2,4-triazol-3-yl)ethan-1-amine

• ChemBase编号: 667512
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n1(c(nc(n1)C)Cc1[nH]c(nn1)C(N)C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1Cc1nnc([nH]1)C(N)C)C)C
• InChI: InChI=1S/C16H21N7/c1-9-5-6-10(2)13(7-9)23-15(18-12(4)22-23)8-14-19-16(11(3)17)21-20-14/h5-7,11H,8,17H2,1-4H3,(H,19,20,21)
• InChIKey: KUGRYABIQYFPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[1-(2,5-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-4H-1,2,4-triazol-3-yl)ethan-1-amine
• IUPAC传统名: 1-(5-{[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}-4H-1,2,4-triazol-3-yl)ethanamine
• 别名: 1-(5-{[1-(2,5-dimethylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-4H-1,2,4-triazol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 9.543528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7469783
• LogD (pH = 7.4): 0.92963654
• Log P: 1.4618784
• 摩尔折射率: 92.4057 cm^3
• 极化性: 34.308228 Å^3
• 极化表面积: 98.3 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.0
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 4