3-cyclopropyl-6-[(3,5-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 524572
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: n12c(sc(n2)Cc2cc(cc(c2)OC)OC)nnc1C1CC1
• Canonical SMILES: COc1cc(cc(c1)OC)Cc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C15H16N4O2S/c1-20-11-5-9(6-12(8-11)21-2)7-13-18-19-14(10-3-4-10)16-17-15(19)22-13/h5-6,8,10H,3-4,7H2,1-2H3
• InChIKey: HNGURIXRDBUTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-6-[(3,5-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopropyl-6-[(3,5-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-cyclopropyl-6-(3,5-dimethoxybenzyl)[1,2,4]triazolo[3,4-b][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): 2.3671663
• LogD (pH = 7.4): 2.3671684
• Log P: 2.3671684
• 摩尔折射率: 105.7542 cm^3
• 极化性: 31.39299 Å^3
• 极化表面积: 61.54 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: 1.74
• LOG S: -2.99
• 极化表面积: 61.54 Å^2
• 可自由旋转的化学键: 5