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

• ChemBase编号: 843817
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: n1c([nH]nc1C)SCCNC(=O)C1c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H16N4O2S/c1-9-17-15(19-18-9)22-7-6-16-14(21)12-8-13(20)11-5-3-2-4-10(11)12/h2-5,12H,6-8H2,1H3,(H,16,21)(H,17,18,19)
• InChIKey: DQNIYOGZYVCIKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.02
• LOG S: -2.38
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 86.6948 cm^3
• 极化性: 32.286575 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.357574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4643097
• LogD (pH = 7.4): 1.4208285
• Log P: 1.4649096