2-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-ethyl-1,3,4-thiadiazole

• ChemBase编号: 665589
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)nnn(c1)Cc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)Cn1nnc(c1)c1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C18H19N7S/c1-4-16-21-22-17(26-16)11-24-10-14(20-23-24)18-13(3)8-12(2)9-15(18)25-7-5-6-19-25/h5-10H,4,11H2,1-3H3
• InChIKey: HLKDTXRORFQJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-ethyl-1,3,4-thiadiazole
• IUPAC传统名: 2-({4-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}methyl)-5-ethyl-1,3,4-thiadiazole
• 别名: 2-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-ethyl-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5621905
• LogD (pH = 7.4): 3.5622525
• Log P: 3.5622532
• 摩尔折射率: 114.8651 cm^3
• 极化性: 39.685993 Å^3
• 极化表面积: 74.31 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: 2.87
• LOG S: -4.32
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5