N,7,8-trimethyl-2-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 775040
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N(Cc2cnccc2)C)c2c(nc(c3c[nH]nc3)c1)c(c(cc2)C)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1ccc(c2C)C)c1c[nH]nc1)Cc1cccnc1
• InChI: InChI=1S/C22H21N5O/c1-14-6-7-18-19(22(28)27(3)13-16-5-4-8-23-10-16)9-20(17-11-24-25-12-17)26-21(18)15(14)2/h4-12H,13H2,1-3H3,(H,24,25)
• InChIKey: HKGBKQAUBXKRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7,8-trimethyl-2-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N,7,8-trimethyl-2-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: N,7,8-trimethyl-2-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.398147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2273872
• LogD (pH = 7.4): 3.2987804
• Log P: 3.299796
• 摩尔折射率: 109.8408 cm^3
• 极化性: 43.495117 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.09
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4