N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxopiperidin-1-yl)butanamide

• ChemBase编号: 663936
• 分子式: C24H31FN4O2
• 平均质量: 426.5269432
• 单一同位素质量: 426.24310447
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CCCN1C(=O)CCCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CCCN1CCCCC1=O
• InChI: InChI=1S/C24H31FN4O2/c1-24(2)14-20(27-22(30)6-5-13-28-12-4-3-7-23(28)31)19-16-26-29(21(19)15-24)18-10-8-17(25)9-11-18/h8-11,16,20H,3-7,12-15H2,1-2H3,(H,27,30)
• InChIKey: MUBHWQLRPNFAPO-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]-4-(2-oxopiperidin-1-yl)butanamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(2-oxopiperidin-1-yl)butanamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxo-1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.884484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8018963
• LogD (pH = 7.4): 2.8019714
• Log P: 2.8019724
• 摩尔折射率: 118.4412 cm^3
• 极化性: 45.565414 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6