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

• ChemBase编号: 449934
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1Cc2c(CC1)nccc2)CCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H23N5O2/c1-16-23-26(21(28)25(16)13-9-17-6-3-2-4-7-17)15-20(27)24-12-10-19-18(14-24)8-5-11-22-19/h2-8,11H,9-10,12-15H2,1H3
• InChIKey: WTLAPMWFAYDZOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52675
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5727031
• LogD (pH = 7.4): 1.5952379
• Log P: 1.5955335
• 摩尔折射率: 105.2143 cm^3
• 极化性: 40.262356 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: 0.28
• LOG S: -2.2
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5