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

• ChemBase编号: 578578
• 分子式: C9H13N7OS2
• 平均质量: 299.37582
• 单一同位素质量: 299.06230007
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C9H13N7OS2/c1-10-8-12-6(5-19-8)7(17)11-3-4-18-9-13-14-15-16(9)2/h5H,3-4H2,1-2H3,(H,10,12)(H,11,17)
• InChIKey: HNBRWEKVUWXHNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6827135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4831939
• LogD (pH = 7.4): 0.48320177
• Log P: 0.4832019
• 摩尔折射率: 88.5376 cm^3
• 极化性: 27.302996 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.32
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6