4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase编号: 469595
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)C(C)C)c2)c(ccc3)C)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2C)c1cnn(c1)C(C)C)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C23H26N4O/c1-14(2)27-13-17(11-24-27)21-10-20(19-6-4-5-15(3)22(19)25-21)23(28)26-12-16-7-8-18(26)9-16/h4-6,10-11,13-14,16,18H,7-9,12H2,1-3H3/t16-,18-/m0/s1
• InChIKey: FMAFPYCHRNCQLE-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-8-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-isopropylpyrazol-4-yl)-8-methylquinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(1-isopropyl-1H-pyrazol-4-yl)-8-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9781406
• LogD (pH = 7.4): 3.9782054
• Log P: 3.9782062
• 摩尔折射率: 121.2795 cm^3
• 极化性: 44.394432 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3