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

• ChemBase编号: 629299
• 分子式: C15H21N7S
• 平均质量: 331.43914
• 单一同位素质量: 331.15791471
• SMILES: c1(c2nnn(c2)CCSc2n(ccn2)C)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)c1nnn(c1)CCSc1nccn1C)C
• InChI: InChI=1S/C15H21N7S/c1-5-22-12(3)14(11(2)18-22)13-10-21(19-17-13)8-9-23-15-16-6-7-20(15)4/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: AMBLKMGRFUEFPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9509463
• LogD (pH = 7.4): 2.1257339
• Log P: 2.128614
• 摩尔折射率: 115.8517 cm^3
• 极化性: 35.99462 Å^3
• 极化表面积: 66.35 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: 0
• Log P: 2.14
• LOG S: -3.44
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 6