2,6-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}quinoline-3-carboxamide

• ChemBase编号: 453222
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C16H18N6OS/c1-10-4-5-14-12(8-10)9-13(11(2)18-14)15(23)17-6-7-24-16-19-20-21-22(16)3/h4-5,8-9H,6-7H2,1-3H3,(H,17,23)
• InChIKey: IFLAAAOTXUFVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}quinoline-3-carboxamide
• 别名: 2,6-dimethyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.66797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0682588
• LogD (pH = 7.4): 2.0837753
• Log P: 2.083977
• 摩尔折射率: 107.5881 cm^3
• 极化性: 36.482914 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.77
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5