N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 342799
• 分子式: C23H23FN6O
• 平均质量: 418.4667232
• 单一同位素质量: 418.19173761
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC1c2c(n(nc2)c2ccc(cc2)F)CC(C1)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C23H23FN6O/c1-14-20(29-10-4-9-25-22(29)27-14)21(31)28-18-11-23(2,3)12-19-17(18)13-26-30(19)16-7-5-15(24)6-8-16/h4-10,13,18H,11-12H2,1-3H3,(H,28,31)
• InChIKey: BWJPKAXFHRILGM-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-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.00807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2257752
• LogD (pH = 7.4): 2.2259269
• Log P: 2.2259288
• 摩尔折射率: 117.6614 cm^3
• 极化性: 43.588963 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.92
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3