N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 860501
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c12c(C(NC(=O)CCN3C(=O)CCC3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CCN1CCCC1=O
• InChI: InChI=1S/C22H27FN4O2/c1-22(2)12-18(25-20(28)8-10-26-9-4-7-21(26)29)17-14-24-27(19(17)13-22)16-6-3-5-15(23)11-16/h3,5-6,11,14,18H,4,7-10,12-13H2,1-2H3,(H,25,28)
• InChIKey: XXCIKBNRFOMQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• 摩尔折射率: 109.0852 cm^3
• 极化性: 41.89302 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.786991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0686667
• LogD (pH = 7.4): 2.0687416
• Log P: 2.0687425

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.76