2,5-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 498203
• 分子式: C8H10N6OS
• 平均质量: 238.2696
• 单一同位素质量: 238.06367997
• SMILES: c1(nc(sc1C)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: Cc1sc(c(n1)C(=O)NCc1nnn[nH]1)C
• InChI: InChI=1S/C8H10N6OS/c1-4-7(10-5(2)16-4)8(15)9-3-6-11-13-14-12-6/h3H2,1-2H3,(H,9,15)(H,11,12,13,14)
• InChIKey: VLMMIPUDXOCAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: 2,5-dimethyl-N-(1H-tetrazol-5-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.1131043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2868426
• LogD (pH = 7.4): -1.6883291
• Log P: -0.08543979
• 摩尔折射率: 60.5667 cm^3
• 极化性: 21.177551 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -1.57
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3