3-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-6-methyl-4H-chromen-4-one

• ChemBase编号: 635270
• 分子式: C26H26FN3O2
• 平均质量: 431.5019432
• 单一同位素质量: 431.20090531
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1c(=O)c3c(oc1)ccc(c3)C)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C26H26FN3O2/c1-16-7-8-24-20(9-16)25(31)17(15-32-24)13-28-22-11-26(2,3)12-23-21(22)14-29-30(23)19-6-4-5-18(27)10-19/h4-10,14-15,22,28H,11-13H2,1-3H3
• InChIKey: HRBRQNDMQGQYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-({[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)-6-methylchromen-4-one
• 别名: 3-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-6-methyl-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5697505
• LogD (pH = 7.4): 4.294982
• Log P: 4.916326
• 摩尔折射率: 123.3209 cm^3
• 极化性: 47.300217 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.34
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4