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

• ChemBase编号: 856879
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCSc1nnnn1C)C
• InChI: InChI=1S/C16H22N6OS/c1-21(2)16(10-12-6-4-5-7-13(12)11-16)14(23)17-8-9-24-15-18-19-20-22(15)3/h4-7H,8-11H2,1-3H3,(H,17,23)
• InChIKey: DIYGYXAPVAVPJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59485996
• LogD (pH = 7.4): 1.130509
• Log P: 1.6597917
• 摩尔折射率: 109.1798 cm^3
• 极化性: 36.571636 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.65
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5