4-benzyl-3-butyl-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 387669
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CCCC1)Cc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1Cc1ccccc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O2/c1-2-3-11-17-20-23(15-18(24)21-12-7-8-13-21)19(25)22(17)14-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3
• InChIKey: PPWPVLRRQRKPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-butyl-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-butyl-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-butyl-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.576599
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7258303
• LogD (pH = 7.4): 2.7258303
• Log P: 2.7258303
• 摩尔折射率: 96.6417 cm^3
• 极化性: 37.09317 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.93
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 7