4-benzyl-3-methyl-1-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 541963
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1C(c2nonc2C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H22N6O3/c1-13-18(22-28-21-13)16-9-6-10-23(16)17(26)12-25-19(27)24(14(2)20-25)11-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-12H2,1-2H3
• InChIKey: WNJUZSPIJCMKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-methyl-1-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-methyl-2-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-methyl-2-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.481854
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87427413
• LogD (pH = 7.4): 0.8742739
• Log P: 0.8742739
• 摩尔折射率: 101.6106 cm^3
• 极化性: 38.11275 Å^3
• 极化表面积: 95.14 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: 6
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.84
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 5