N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide

• ChemBase编号: 558673
• 分子式: C25H26FN5O
• 平均质量: 431.5052432
• 单一同位素质量: 431.2121387
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CCc1nc2n(c1)cccc2)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C25H26FN5O/c1-25(2)13-21(20-15-27-31(22(20)14-25)19-9-6-17(26)7-10-19)29-24(32)11-8-18-16-30-12-4-3-5-23(30)28-18/h3-7,9-10,12,15-16,21H,8,11,13-14H2,1-2H3,(H,29,32)
• InChIKey: PTLSCIPJMKPSQR-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]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-imidazo[1,2-a]pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.740396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6860075
• LogD (pH = 7.4): 3.3980892
• Log P: 3.4254622
• 摩尔折射率: 122.5678 cm^3
• 极化性: 46.575314 Å^3
• 极化表面积: 64.22 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: 4.06
• LOG S: -7.42
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5