2-[4-ethyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 747993
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC(=O)NCc1occc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1ccco1)C1CCNCC1
• InChI: InChI=1S/C16H23N5O3/c1-2-20-15(12-5-7-17-8-6-12)19-21(16(20)23)11-14(22)18-10-13-4-3-9-24-13/h3-4,9,12,17H,2,5-8,10-11H2,1H3,(H,18,22)
• InChIKey: DGSPBNYCTPFHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-ethyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-ethyl-5-oxo-3-(piperidin-4-yl)-1,2,4-triazol-1-yl]-N-(furan-2-ylmethyl)acetamide
• 别名: 2-(4-ethyl-5-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.168521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.194823
• LogD (pH = 7.4): -2.54139
• Log P: 0.027316079
• 摩尔折射率: 87.9462 cm^3
• 极化性: 33.70397 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.99
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6