N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 764686
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CN(Cc1ccncc1)C)(C)C
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN5O/c1-24(2)12-21(28-23(31)16-29(3)15-17-8-10-26-11-9-17)20-14-27-30(22(20)13-24)19-6-4-18(25)5-7-19/h4-11,14,21H,12-13,15-16H2,1-3H3,(H,28,31)
• InChIKey: LGQSEMKCGZZWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N~2~-methyl-N~2~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.205776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5610921
• LogD (pH = 7.4): 2.786372
• Log P: 2.8846333
• 摩尔折射率: 119.675 cm^3
• 极化性: 46.083786 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6