N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 346151
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(nc2c(c(C(=O)N[C@H]3[C@@H]4C[C@H](C3)CC4)c1C)cc(cc2)C)c1c[nH]nc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N[C@@H]1C[C@H]3C[C@@H]1CC3)c(c(n2)c1c[nH]nc1)C
• InChI: InChI=1S/C22H24N4O/c1-12-3-6-18-17(7-12)20(13(2)21(25-18)16-10-23-24-11-16)22(27)26-19-9-14-4-5-15(19)8-14/h3,6-7,10-11,14-15,19H,4-5,8-9H2,1-2H3,(H,23,24)(H,26,27)/t14-,15+,19-/m1/s1
• InChIKey: NOXDIXMJZKLKIO-ZRGWGRIASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.446239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.112104
• LogD (pH = 7.4): 4.112281
• Log P: 4.112287
• 摩尔折射率: 106.1196 cm^3
• 极化性: 42.549137 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 4.03
• LOG S: -5.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3