5-{[4-ethyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 516107
• 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)Cc1oc(C(=O)NC)cc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1ccc(o1)C(=O)NC)C1CCNCC1
• InChI: InChI=1S/C16H23N5O3/c1-3-20-14(11-6-8-18-9-7-11)19-21(16(20)23)10-12-4-5-13(24-12)15(22)17-2/h4-5,11,18H,3,6-10H2,1-2H3,(H,17,22)
• InChIKey: GHEFHTBMTJUNQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-ethyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[4-ethyl-5-oxo-3-(piperidin-4-yl)-1,2,4-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-[(4-ethyl-5-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.799738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0952241
• LogD (pH = 7.4): -2.4418209
• Log P: 0.1269168
• 摩尔折射率: 88.9953 cm^3
• 极化性: 33.501846 Å^3
• 极化表面积: 90.18 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.6
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 5