3-(3,4-dimethoxyphenyl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase编号: 412741
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: c12c(C(NC(=O)CCc3cc(c(cc3)OC)OC)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: COc1cc(CCC(=O)NC2CC(C)(C)Cc3c2cnn3c2cccc(c2)F)ccc1OC
• InChI: InChI=1S/C26H30FN3O3/c1-26(2)14-21(20-16-28-30(22(20)15-26)19-7-5-6-18(27)13-19)29-25(31)11-9-17-8-10-23(32-3)24(12-17)33-4/h5-8,10,12-13,16,21H,9,11,14-15H2,1-4H3,(H,29,31)
• InChIKey: INGBPSIADMJKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide
• 别名: 3-(3,4-dimethoxyphenyl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

理论计算性质

JChem

• 极化性: 48.659714 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.700485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4498243
• LogD (pH = 7.4): 4.449899
• Log P: 4.4499
• 摩尔折射率: 126.0396 cm^3

Provided by Chembridge

• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.93