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

• ChemBase编号: 791562
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCN2C(=O)CCC2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C16H25N5O3/c1-2-21-15(17-18-16(21)24)12-5-9-20(10-6-12)14(23)7-11-19-8-3-4-13(19)22/h12H,2-11H2,1H3,(H,18,24)
• InChIKey: ZLRFVCRXSQLIDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6834498
• LogD (pH = 7.4): -0.6837576
• Log P: -0.6834457
• 摩尔折射率: 88.1033 cm^3
• 极化性: 33.59232 Å^3
• 极化表面积: 85.32 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: -0.28
• LOG S: -2.72
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 5