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

• ChemBase编号: 744749
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1oc(C(=O)NC)cc1)CC
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nc(n(c1=O)CC)CC1CCNCC1
• InChI: InChI=1S/C17H25N5O3/c1-3-21-15(10-12-6-8-19-9-7-12)20-22(17(21)24)11-13-4-5-14(25-13)16(23)18-2/h4-5,12,19H,3,6-11H2,1-2H3,(H,18,23)
• InChIKey: JDHKZSITVYWMTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.799813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9160445
• LogD (pH = 7.4): -2.4590442
• Log P: 0.3155183
• 摩尔折射率: 93.5704 cm^3
• 极化性: 35.332214 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: -1.33
• LOG S: -1.91
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6