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

• ChemBase编号: 456914
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(C(=O)NC(c2ccc(cc2)C)c2ccncc2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)NC(c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C18H18N4OS/c1-3-15-17(24-22-21-15)18(23)20-16(14-8-10-19-11-9-14)13-6-4-12(2)5-7-13/h4-11,16H,3H2,1-2H3,(H,20,23)
• InChIKey: MMQLPHVNWSEJJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.298822
• LogD (pH = 7.4): 3.403249
• Log P: 3.4051075
• 摩尔折射率: 95.1133 cm^3
• 极化性: 35.601845 Å^3
• 极化表面积: 67.77 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: 3.52
• LOG S: -3.37
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5