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

• ChemBase编号: 476394
• 分子式: C22H28FN5
• 平均质量: 381.4896232
• 单一同位素质量: 381.23287414
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1c(nn(c1)CC)C)CC(C2)(C)C
• Canonical SMILES: CCn1nc(c(c1)CNC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)C
• InChI: InChI=1S/C22H28FN5/c1-5-27-14-16(15(2)26-27)12-24-20-10-22(3,4)11-21-19(20)13-25-28(21)18-8-6-7-17(23)9-18/h6-9,13-14,20,24H,5,10-12H2,1-4H3
• InChIKey: APKFWTUOBBOZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): 1.0223753
• LogD (pH = 7.4): 2.727246
• Log P: 3.7405791
• 摩尔折射率: 121.9772 cm^3
• 极化性: 42.423374 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.78
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4