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

• ChemBase编号: 516349
• 分子式: C11H16N6OS2
• 平均质量: 312.41434
• 单一同位素质量: 312.08270116
• SMILES: c1(n(nnn1)C)SCC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CSc1nnnn1C
• InChI: InChI=1S/C11H16N6OS2/c1-8-9(20-7-12-8)4-5-16(2)10(18)6-19-11-13-14-15-17(11)3/h7H,4-6H2,1-3H3
• InChIKey: JJPYYZWTVGRQHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.769821
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40764663
• LogD (pH = 7.4): 0.40797034
• Log P: 0.40797448
• 摩尔折射率: 92.6766 cm^3
• 极化性: 29.89489 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 0.3
• LOG S: -3.04
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6