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

• ChemBase编号: 640448
• 分子式: C28H34N6O
• 平均质量: 470.60916
• 单一同位素质量: 470.27940974
• SMILES: c12c(n(c(=O)c(c1)c1ccc(n3nccc3)cc1)CCC)CCN(C2)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCn1c2CCN(Cc2cc(c1=O)c1ccc(cc1)n1cccn1)Cc1c[nH]c(n1)CCCC
• InChI: InChI=1S/C28H34N6O/c1-3-5-7-27-29-18-23(31-27)20-32-16-12-26-22(19-32)17-25(28(35)33(26)14-4-2)21-8-10-24(11-9-21)34-15-6-13-30-34/h6,8-11,13,15,17-18H,3-5,7,12,14,16,19-20H2,1-2H3,(H,29,31)
• InChIKey: UUZQIDKVTKGBTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4413164
• LogD (pH = 7.4): 3.572187
• Log P: 3.6790237
• 摩尔折射率: 142.0936 cm^3
• 极化性: 54.07682 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.64
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5