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

• ChemBase编号: 402941
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c1(n(cnn1)C)Sc1oc(c2n(Cc3c(n(nc3)C)C)ccn2)cc1
• Canonical SMILES: Cc1c(cnn1C)Cn1ccnc1c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H17N7OS/c1-11-12(8-19-22(11)3)9-23-7-6-17-15(23)13-4-5-14(24-13)25-16-20-18-10-21(16)2/h4-8,10H,9H2,1-3H3
• InChIKey: WZZKLYKPBBNUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-[(5-{1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl}furan-2-yl)sulfanyl]-4-methyl-1,2,4-triazole
• 别名: 3-[(5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-furyl)thio]-4-methyl-4H-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): 1.542494
• LogD (pH = 7.4): 1.6212853
• Log P: 1.6224082
• 摩尔折射率: 119.5461 cm^3
• 极化性: 36.36291 Å^3
• 极化表面积: 79.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.48
• 极化表面积: 79.49 Å^2
• 可自由旋转的化学键: 5