N-({3-methyl-7-[3-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 638799
• 分子式: C23H20F3N5O3
• 平均质量: 471.4318096
• 单一同位素质量: 471.15182419
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)Cc2c(c(CNC(=O)c3n[nH]c(=O)cc3)c(nc2)C)CC1
• Canonical SMILES: O=c1ccc(n[nH]1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H20F3N5O3/c1-13-18(11-28-21(33)19-5-6-20(32)30-29-19)17-7-8-31(12-15(17)10-27-13)22(34)14-3-2-4-16(9-14)23(24,25)26/h2-6,9-10H,7-8,11-12H2,1H3,(H,28,33)(H,30,32)
• InChIKey: QFZFZNADHKVVDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.697122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4869852
• LogD (pH = 7.4): 1.6531947
• Log P: 1.6578034
• 摩尔折射率: 118.7661 cm^3
• 极化性: 42.821545 Å^3
• 极化表面积: 103.76 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: 2
• Log P: 1.27
• LOG S: -6.83
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4