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

• ChemBase编号: 499827
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)c2cc(c3cn(nc3)CCC)nc3c2cccc3)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H24N4O/c1-2-9-25-14-16(12-23-25)21-11-19(18-5-3-4-6-20(18)24-21)22(27)26-13-15-7-8-17(26)10-15/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3/t15-,17-/m0/s1
• InChIKey: HJXSDUISQIJKRP-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-propyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-propylpyrazol-4-yl)quinoline
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(1-propyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5706637
• LogD (pH = 7.4): 3.5707312
• Log P: 3.570732
• 摩尔折射率: 116.3435 cm^3
• 极化性: 42.62908 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.64
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4