4-[2-oxo-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethyl]-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 668055
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)N1Cc2c(CC1)nccc2
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N1CCc2c(C1)cccn2)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-2-7-19-23-26(17-9-4-3-5-10-17)21(28)25(19)15-20(27)24-13-11-18-16(14-24)8-6-12-22-18/h3-6,8-10,12H,2,7,11,13-15H2,1H3
• InChIKey: RAWLJCFLWLFHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-oxo-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethyl]-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-oxoethyl]-2-phenyl-5-propyl-1,2,4-triazol-3-one
• 别名: 4-[2-(7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-2-oxoethyl]-2-phenyl-5-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 16.137568
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3626318
• LogD (pH = 7.4): 2.3851666
• Log P: 2.385462
• 摩尔折射率: 104.8522 cm^3
• 极化性: 40.241394 Å^3
• 极化表面积: 69.11 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: 0
• Log P: 2.75
• LOG S: -3.0
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5