2,4-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 422197
• 分子式: C10H14N6OS2
• 平均质量: 298.38776
• 单一同位素质量: 298.0670511
• SMILES: c1(c(nc(s1)C)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCCSc1nnnn1C)C
• InChI: InChI=1S/C10H14N6OS2/c1-6-8(19-7(2)12-6)9(17)11-4-5-18-10-13-14-15-16(10)3/h4-5H2,1-3H3,(H,11,17)
• InChIKey: LPFWCFOSWDPDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2,4-dimethyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.940921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32710359
• LogD (pH = 7.4): 0.32719645
• Log P: 0.32719776
• 摩尔折射率: 88.0588 cm^3
• 极化性: 27.810068 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 0.9
• LOG S: -4.04
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5