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

• ChemBase编号: 759355
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C12H17N5OS/c1-4-10-15-16-11(19-10)7-13-12(18)9-6-14-17(5-2)8(9)3/h6H,4-5,7H2,1-3H3,(H,13,18)
• InChIKey: RAPZXJKGAWMJIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.420819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4280313
• LogD (pH = 7.4): 0.4280768
• Log P: 0.42807773
• 摩尔折射率: 87.1732 cm^3
• 极化性: 27.376825 Å^3
• 极化表面积: 72.7 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: 0.33
• LOG S: -2.83
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5