N-[2-(methylsulfanyl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 355756
• 分子式: C11H17N3OS
• 平均质量: 239.33718
• 单一同位素质量: 239.10923318
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C11H17N3OS/c1-16-7-6-12-11(15)10-8-4-2-3-5-9(8)13-14-10/h2-7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: HHJVFXSVQKRTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.441725
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3901802
• LogD (pH = 7.4): 1.3902467
• Log P: 1.3902866
• 摩尔折射率: 67.7823 cm^3
• 极化性: 25.057657 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3