N-[(3-methyl-7-{2-[3-(trifluoromethyl)phenyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 351994
• 分子式: C23H21F3N4O2S
• 平均质量: 474.4986496
• 单一同位素质量: 474.13373159
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H21F3N4O2S/c1-14-19(10-29-22(32)20-11-27-13-33-20)18-5-6-30(12-16(18)9-28-14)21(31)8-15-3-2-4-17(7-15)23(24,25)26/h2-4,7,9,11,13H,5-6,8,10,12H2,1H3,(H,29,32)
• InChIKey: RUQYKKMLQUBESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-7-{2-[3-(trifluoromethyl)phenyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3-methyl-7-{2-[3-(trifluoromethyl)phenyl]acetyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N-[(3-methyl-7-{[3-(trifluoromethyl)phenyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.54019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.22651
• LogD (pH = 7.4): 2.394657
• Log P: 2.3973331
• 摩尔折射率: 118.8919 cm^3
• 极化性: 43.67767 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.55
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5