3-{5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 746883
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(nc(n1)C)c1ccc(n2nc(cc2C)C)cc1)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nn(c(n1)c1ccc(cc1)n1nc(cc1C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H21N5O2S/c1-12-10-13(2)22(20-12)16-6-4-15(5-7-16)18-19-14(3)21-23(18)17-8-9-26(24,25)11-17/h4-7,10,17H,8-9,11H2,1-3H3
• InChIKey: FWPMNUWRBXNFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4326663
• LogD (pH = 7.4): 1.4340564
• Log P: 1.4340742
• 摩尔折射率: 122.5154 cm^3
• 极化性: 39.69285 Å^3
• 极化表面积: 82.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 82.67 Å^2
• 可自由旋转的化学键: 3