7-fluoro-N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylquinoline-4-carboxamide

• ChemBase编号: 703778
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: n1(c(nnc1)CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C18H20FN5O2/c1-12-9-15(14-4-3-13(19)10-16(14)22-12)18(25)20-6-5-17-23-21-11-24(17)7-8-26-2/h3-4,9-11H,5-8H2,1-2H3,(H,20,25)
• InChIKey: MMGJBHYCZSQFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.042976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61029726
• LogD (pH = 7.4): 0.61170214
• Log P: 0.61172014
• 摩尔折射率: 96.5125 cm^3
• 极化性: 36.57134 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.74
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7