5-(1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 516468
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1(c(ncc1)c1cc(n2nc(cc2C)C)ccc1)C(c1ncnn1C)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1nccn1C(c1ncnn1C)C
• InChI: InChI=1S/C19H21N7/c1-13-10-14(2)26(23-13)17-7-5-6-16(11-17)19-20-8-9-25(19)15(3)18-21-12-22-24(18)4/h5-12,15H,1-4H3
• InChIKey: GWKFDYQSZYLKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-(1-{2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)-1-methyl-1,2,4-triazole
• 别名: 5-(1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.088914
• LogD (pH = 7.4): 2.6108322
• Log P: 2.6277163
• 摩尔折射率: 123.625 cm^3
• 极化性: 38.8931 Å^3
• 极化表面积: 66.35 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.42
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 4