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

• ChemBase编号: 596257
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H19N5O2/c1-28-13-16-10-15(25-26-16)12-23-21(27)18-11-20(14-6-8-22-9-7-14)24-19-5-3-2-4-17(18)19/h2-11H,12-13H2,1H3,(H,23,27)(H,25,26)
• InChIKey: ZXGKKHXUTFNBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.778689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9079254
• LogD (pH = 7.4): 1.9262689
• Log P: 1.9265269
• 摩尔折射率: 105.7841 cm^3
• 极化性: 42.462826 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.04
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6