N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxopentanamide

• ChemBase编号: 794146
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCC(=O)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CCC(=O)C
• InChI: InChI=1S/C21H27N3O3/c1-14(25)5-10-20(26)23-18-11-21(2,3)12-19-17(18)13-22-24(19)15-6-8-16(27-4)9-7-15/h6-9,13,18H,5,10-12H2,1-4H3,(H,23,26)
• InChIKey: VJBWCHXGJKYPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxopentanamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-oxopentanamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxopentanamide

理论计算性质

JChem

• Acid pKa: 15.153719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3403733
• LogD (pH = 7.4): 2.3404481
• Log P: 2.340449
• 摩尔折射率: 104.4815 cm^3
• 极化性: 40.644638 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.87
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5