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

• ChemBase编号: 572609
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1(c(nn(c1=O)Cc1oc(C(=O)NC)cc1)C1CNCCC1)CC
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nc(n(c1=O)CC)C1CCCNC1
• InChI: InChI=1S/C16H23N5O3/c1-3-20-14(11-5-4-8-18-9-11)19-21(16(20)23)10-12-6-7-13(24-12)15(22)17-2/h6-7,11,18H,3-5,8-10H2,1-2H3,(H,17,22)
• InChIKey: LWRHXKRYNMKYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-ethyl-5-oxo-3-(piperidin-3-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-3-yl)-1,2,4-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-[(4-ethyl-5-oxo-3-piperidin-3-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: 13.799671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.852792
• LogD (pH = 7.4): -1.6016222
• Log P: 0.28282425
• 摩尔折射率: 88.8413 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: -1.56
• LOG S: -1.61
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 5