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

• ChemBase编号: 325869
• 分子式: C12H14N8OS
• 平均质量: 318.35756
• 单一同位素质量: 318.10112811
• SMILES: c1(n2nnnc2)c(C(=O)NCc2sc(nc2CC)C)c[nH]n1
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C12H14N8OS/c1-3-9-10(22-7(2)16-9)5-13-12(21)8-4-14-17-11(8)20-6-15-18-19-20/h4,6H,3,5H2,1-2H3,(H,13,21)(H,14,17)
• InChIKey: LUACNVOBHSXOQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0383835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.45292068
• LogD (pH = 7.4): 0.4542769
• Log P: 0.4543041
• 摩尔折射率: 84.2331 cm^3
• 极化性: 29.39464 Å^3
• 极化表面积: 114.27 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: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.01
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5