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

• ChemBase编号: 830598
• 分子式: C12H19N3OS
• 平均质量: 253.36376
• 单一同位素质量: 253.12488324
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C12H19N3OS/c1-2-17-8-7-13-12(16)11-9-5-3-4-6-10(9)14-15-11/h2-8H2,1H3,(H,13,16)(H,14,15)
• InChIKey: ZWMWYIPBHIWLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[2-(ethylthio)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): 1.6432103
• LogD (pH = 7.4): 1.6432768
• Log P: 1.6433166
• 摩尔折射率: 72.5801 cm^3
• 极化性: 26.894773 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.1
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4