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

• ChemBase编号: 571272
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(C(=O)NC2c3c(n(nc3)c3c(C)cccc3)CC(C2)(C)C)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C21H26N4O2/c1-13-6-4-5-7-16(13)25-17-11-20(2,3)10-15(14(17)12-23-25)24-19(27)21(8-9-21)18(22)26/h4-7,12,15H,8-11H2,1-3H3,(H2,22,26)(H,24,27)
• InChIKey: JFIWUKFBYDUSFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5775385
• LogD (pH = 7.4): 2.5776129
• Log P: 2.577614
• 摩尔折射率: 104.0547 cm^3
• 极化性: 40.300896 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.05
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4