N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-acetamidopropanamide

• ChemBase编号: 616219
• 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)CCNC(=O)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCNC(=O)C
• InChI: InChI=1S/C21H28N4O2/c1-14-7-5-6-8-18(14)25-19-12-21(3,4)11-17(16(19)13-23-25)24-20(27)9-10-22-15(2)26/h5-8,13,17H,9-12H2,1-4H3,(H,22,26)(H,24,27)
• InChIKey: XHOYIHCXSXRZDZ-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]-3-acetamidopropanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-acetamidopropanamide
• 别名: N~3~-acetyl-N~1~-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.252513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9887075
• LogD (pH = 7.4): 1.988782
• Log P: 1.988783
• 摩尔折射率: 106.118 cm^3
• 极化性: 41.029343 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -5.03
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5