6-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-[(2-fluorophenyl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 381217
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1Cc2c(n(c(=O)c(c2)Cc2c(F)cccc2)C)CC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2C)Cc1ccccc1F)C
• InChI: InChI=1S/C23H25FN4O2/c1-4-18-13-21(27(3)25-18)23(30)28-10-9-20-17(14-28)12-16(22(29)26(20)2)11-15-7-5-6-8-19(15)24/h5-8,12-13H,4,9-11,14H2,1-3H3
• InChIKey: RAUUMSHTGQGOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-[(2-fluorophenyl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(5-ethyl-2-methylpyrazole-3-carbonyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(2-fluorobenzyl)-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0229416
• LogD (pH = 7.4): 2.023034
• Log P: 2.0230353
• 摩尔折射率: 126.9029 cm^3
• 极化性: 42.297047 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -5.41
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3