1-methyl-6-[4-(1H-pyrazol-1-yl)benzoyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 641818
• 分子式: C26H21F3N4O3
• 平均质量: 494.4651496
• 单一同位素质量: 494.15657521
• SMILES: c12c(n(c(=O)c(c1)c1ccc(OC(F)(F)F)cc1)C)CCN(C(=O)c1ccc(n3nccc3)cc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2C)c1ccc(cc1)OC(F)(F)F)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H21F3N4O3/c1-31-23-11-14-32(24(34)18-3-7-20(8-4-18)33-13-2-12-30-33)16-19(23)15-22(25(31)35)17-5-9-21(10-6-17)36-26(27,28)29/h2-10,12-13,15H,11,14,16H2,1H3
• InChIKey: ZFEGQSYYVULYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[4-(1H-pyrazol-1-yl)benzoyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-methyl-6-[4-(pyrazol-1-yl)benzoyl]-3-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-methyl-6-[4-(1H-pyrazol-1-yl)benzoyl]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9116035
• LogD (pH = 7.4): 3.9116602
• Log P: 3.911661
• 摩尔折射率: 125.5182 cm^3
• 极化性: 47.463127 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -6.88
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 4