4-ethyl-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 794933
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)cccc3C)C)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N(CCc1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C16H19N5OS/c1-4-11-15(23-20-19-11)16(22)21(3)9-8-13-17-12-7-5-6-10(2)14(12)18-13/h5-7H,4,8-9H2,1-3H3,(H,17,18)
• InChIKey: CUBQCUZQWROZHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-ethyl-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2773
• LogD (pH = 7.4): 2.6506
• Log P: 2.6586533
• 摩尔折射率: 90.821 cm^3
• 极化性: 34.9093 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.35
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5