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

• ChemBase编号: 654914
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N[C@H]2[C@@H]3C[C@H](C2)CC3)c2c(nc(c3c[nH]nc3)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N[C@@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H22N4O/c1-12-2-5-18-16(6-12)17(9-20(24-18)15-10-22-23-11-15)21(26)25-19-8-13-3-4-14(19)7-13/h2,5-6,9-11,13-14,19H,3-4,7-8H2,1H3,(H,22,23)(H,25,26)/t13-,14+,19-/m1/s1
• InChIKey: PKYIIJCJHNZJHP-BIENJYKASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.356078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5987647
• LogD (pH = 7.4): 3.5988598
• Log P: 3.5988657
• 摩尔折射率: 101.0784 cm^3
• 极化性: 40.78445 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: 4.17
• LOG S: -5.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3