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

• ChemBase编号: 788850
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1(C2CN(C2)Cc2oc(Sc3n(cnn3)C)cc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H20N6OS/c1-11-6-12(2)22(19-11)13-7-21(8-13)9-14-4-5-15(23-14)24-16-18-17-10-20(16)3/h4-6,10,13H,7-9H2,1-3H3
• InChIKey: YKTMPZBTTQPHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-[(5-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}furan-2-yl)sulfanyl]-4-methyl-1,2,4-triazole
• 别名: 3-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-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): 0.9157658
• LogD (pH = 7.4): 1.5140218
• Log P: 1.5306886
• 摩尔折射率: 106.9048 cm^3
• 极化性: 35.587975 Å^3
• 极化表面积: 64.91 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: 1.86
• LOG S: -2.29
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 5