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

• ChemBase编号: 598561
• 分子式: C24H30N4OS
• 平均质量: 422.5862
• 单一同位素质量: 422.2140326
• SMILES: c12c(n(c(=O)c(c1)c1cc(n3nc(cc3C)C)ccc1)C)CCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C24H30N4OS/c1-17-13-18(2)28(25-17)21-8-5-7-19(14-21)22-15-20-16-27(10-6-12-30-4)11-9-23(20)26(3)24(22)29/h5,7-8,13-15H,6,9-12,16H2,1-4H3
• InChIKey: TVXHFJGWMIPZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-6-[3-(methylsulfanyl)propyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methyl-6-[3-(methylsulfanyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-6-[3-(methylthio)propyl]-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): 0.02009621
• LogD (pH = 7.4): 1.7931161
• Log P: 2.7386482
• 摩尔折射率: 129.0847 cm^3
• 极化性: 48.8126 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.87
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5