N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 864697
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c2c1CCCC2)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H25N3O3S/c1-3-22(12-13-26(24,25)15-10-8-14(2)9-11-15)19(23)18-16-6-4-5-7-17(16)20-21-18/h8-11H,3-7,12-13H2,1-2H3,(H,20,21)
• InChIKey: PQUDOAFRUBBLIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-ethyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.958034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8420644
• LogD (pH = 7.4): 2.8420682
• Log P: 2.8420684
• 摩尔折射率: 103.1447 cm^3
• 极化性: 39.343037 Å^3
• 极化表面积: 83.13 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.5
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 6