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

• ChemBase编号: 432875
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1(c2c(C(NC(=O)C3CCC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCC1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C21H27N3O/c1-14-7-4-5-10-18(14)24-19-12-21(2,3)11-17(16(19)13-22-24)23-20(25)15-8-6-9-15/h4-5,7,10,13,15,17H,6,8-9,11-12H2,1-3H3,(H,23,25)
• InChIKey: WNYBJMMGFBMSMT-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]cyclobutanecarboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]cyclobutanecarboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.570343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0813427
• LogD (pH = 7.4): 4.0814176
• Log P: 4.0814185
• 摩尔折射率: 100.6153 cm^3
• 极化性: 39.106125 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.75
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3