N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 564788
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1([nH]nc(c1)CNC(=O)c1cc(nc2c1cccc2)c1ccncc1)C1CC1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C22H19N5O/c28-22(24-13-16-11-21(27-26-16)14-5-6-14)18-12-20(15-7-9-23-10-8-15)25-19-4-2-1-3-17(18)19/h1-4,7-12,14H,5-6,13H2,(H,24,28)(H,26,27)
• InChIKey: YEXQLMVBLQOMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.02918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7353945
• LogD (pH = 7.4): 2.7538383
• Log P: 2.7540798
• 摩尔折射率: 106.6826 cm^3
• 极化性: 42.830097 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.13
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5