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

• ChemBase编号: 670005
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CN1CCN(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C24H35N5O/c1-5-27-10-12-28(13-11-27)17-23(30)26-21-14-24(3,4)15-22-20(21)16-25-29(22)19-8-6-18(2)7-9-19/h6-9,16,21H,5,10-15,17H2,1-4H3,(H,26,30)
• InChIKey: WKJLJGMPWCRDEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.197286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60196215
• LogD (pH = 7.4): 2.3484664
• Log P: 2.9524796
• 摩尔折射率: 122.8428 cm^3
• 极化性: 47.686893 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.81
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4