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

• ChemBase编号: 331519
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCC=C)(C)C
• Canonical SMILES: C=CCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O2/c1-5-6-7-20(25)23-18-12-21(2,3)13-19-17(18)14-22-24(19)15-8-10-16(26-4)11-9-15/h5,8-11,14,18H,1,6-7,12-13H2,2-4H3,(H,23,25)
• InChIKey: BWSAJMIPUSODEU-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]pent-4-enamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]pent-4-enamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.284632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.47157
• LogD (pH = 7.4): 3.471645
• Log P: 3.471646
• 摩尔折射率: 103.9101 cm^3
• 极化性: 40.33717 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.4
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5