N-[3-(ethylcarbamoyl)-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]phenyl]pyridine-2-carboxamide

• ChemBase编号: 334920
• 分子式: C24H23F3N4O3
• 平均质量: 472.4596296
• 单一同位素质量: 472.17222528
• SMILES: C(=O)(Nc1cc(C(=O)NCC)cc(c1)CNCc1ccc(OC(F)(F)F)cc1)c1ncccc1
• Canonical SMILES: CCNC(=O)c1cc(CNCc2ccc(cc2)OC(F)(F)F)cc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C24H23F3N4O3/c1-2-29-22(32)18-11-17(12-19(13-18)31-23(33)21-5-3-4-10-30-21)15-28-14-16-6-8-20(9-7-16)34-24(25,26)27/h3-13,28H,2,14-15H2,1H3,(H,29,32)(H,31,33)
• InChIKey: PCVWKMCSFWOVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(ethylcarbamoyl)-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(ethylcarbamoyl)-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]phenyl]pyridine-2-carboxamide
• 别名: N-[3-[(ethylamino)carbonyl]-5-({[4-(trifluoromethoxy)benzyl]amino}methyl)phenyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.846577
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9348217
• LogD (pH = 7.4): 3.6682503
• Log P: 4.3783665
• 摩尔折射率: 118.7172 cm^3
• 极化性: 45.103138 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.13
• LOG S: -6.13
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 8