4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 485657
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CCN1C(=O)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN1CCCC1=O)C1CCNCC1
• InChI: InChI=1S/C15H25N5O2/c1-2-19-14(12-5-7-16-8-6-12)17-20(15(19)22)11-10-18-9-3-4-13(18)21/h12,16H,2-11H2,1H3
• InChIKey: FEBJMRWXZLQGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.40172
• LogD (pH = 7.4): -2.7483215
• Log P: -0.17957862
• 摩尔折射率: 83.3248 cm^3
• 极化性: 32.016273 Å^3
• 极化表面积: 68.25 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: 1
• Log P: -0.32
• LOG S: -2.48
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5