N'-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N-propylethanediamide

• ChemBase编号: 411586
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c2c(C(NC(=O)C(=O)NCCC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CCCNC(=O)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C21H28N4O2/c1-5-10-22-19(26)20(27)24-16-11-21(3,4)12-18-15(16)13-23-25(18)17-9-7-6-8-14(17)2/h6-9,13,16H,5,10-12H2,1-4H3,(H,22,26)(H,24,27)
• InChIKey: HOJVSKDNNNYSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N-propylethanediamide
• IUPAC传统名: N'-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-N-propylethanediamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N'-propylethanediamide

理论计算性质

JChem

• Acid pKa: 12.438901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.112636
• LogD (pH = 7.4): 3.112707
• Log P: 3.1127114
• 摩尔折射率: 106.4015 cm^3
• 极化性: 41.02934 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 3.95
• LOG S: -5.26
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5