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

• ChemBase编号: 559488
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)C1CCOCC1)(C)C
• Canonical SMILES: O=C(C1CCOCC1)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O2/c1-15-4-6-17(7-5-15)25-20-13-22(2,3)12-19(18(20)14-23-25)24-21(26)16-8-10-27-11-9-16/h4-7,14,16,19H,8-13H2,1-3H3,(H,24,26)
• InChIKey: WMQUVPMEIJXVCW-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]oxane-4-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4904995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2779832
• LogD (pH = 7.4): 3.2780583
• Log P: 3.2780592
• 摩尔折射率: 107.3658 cm^3
• 极化性: 41.627373 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.51
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3