N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 313381
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1cc3c(OCC3)cc1)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H26FN3O/c1-24(2)12-21(26-14-16-6-7-23-17(10-16)8-9-29-23)20-15-27-28(22(20)13-24)19-5-3-4-18(25)11-19/h3-7,10-11,15,21,26H,8-9,12-14H2,1-2H3
• InChIKey: OMTYZXSTXASTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.752918
• LogD (pH = 7.4): 3.326688
• Log P: 4.706758
• 摩尔折射率: 113.5065 cm^3
• 极化性: 43.80677 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -5.9
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4