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

• ChemBase编号: 538466
• 分子式: C20H19F3N4O2
• 平均质量: 404.3856696
• 单一同位素质量: 404.14601053
• SMILES: c12c(n(c(=O)c(c1)c1ccc(OC(F)(F)F)cc1)C)CCN(C2)Cc1n[nH]cc1
• Canonical SMILES: Cn1c2CCN(Cc2cc(c1=O)c1ccc(cc1)OC(F)(F)F)Cc1n[nH]cc1
• InChI: InChI=1S/C20H19F3N4O2/c1-26-18-7-9-27(12-15-6-8-24-25-15)11-14(18)10-17(19(26)28)13-2-4-16(5-3-13)29-20(21,22)23/h2-6,8,10H,7,9,11-12H2,1H3,(H,24,25)
• InChIKey: JCYYEKBZACXSET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0415719
• LogD (pH = 7.4): 2.8257468
• Log P: 2.8549025
• 摩尔折射率: 99.9926 cm^3
• 极化性: 37.775288 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.1
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4