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

• ChemBase编号: 348989
• 分子式: C9H12N6OS
• 平均质量: 252.29618
• 单一同位素质量: 252.07933003
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCc1nnn[nH]1)C
• InChI: InChI=1S/C9H12N6OS/c1-3-7-11-5(2)8(17-7)9(16)10-4-6-12-14-15-13-6/h3-4H2,1-2H3,(H,10,16)(H,12,13,14,15)
• InChIKey: RLKKXZGJKSVGDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1133733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3542141
• LogD (pH = 7.4): -1.7556949
• Log P: -0.15280548
• 摩尔折射率: 64.8849 cm^3
• 极化性: 22.991373 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.13
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4