1-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 606137
• 分子式: C22H23F2N3
• 平均质量: 367.4349264
• 单一同位素质量: 367.18600419
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1cc(F)ccc1)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)CNC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C22H23F2N3/c1-22(2)11-20(25-13-15-5-3-6-16(23)9-15)19-14-26-27(21(19)12-22)18-8-4-7-17(24)10-18/h3-10,14,20,25H,11-13H2,1-2H3
• InChIKey: FYWGBGDUMQFFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(3-fluorobenzyl)-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: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1029532
• LogD (pH = 7.4): 3.7450361
• Log P: 4.9672427
• 摩尔折射率: 103.9501 cm^3
• 极化性: 39.900993 Å^3
• 极化表面积: 29.85 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: 3
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.86
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4