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

• ChemBase编号: 380693
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1cc(oc1CC)C(=O)N)CC
• Canonical SMILES: CCc1oc(cc1Cn1nc(n(c1=O)CC)CC1CCNCC1)C(=O)N
• InChI: InChI=1S/C18H27N5O3/c1-3-14-13(10-15(26-14)17(19)24)11-23-18(25)22(4-2)16(21-23)9-12-5-7-20-8-6-12/h10,12,20H,3-9,11H2,1-2H3,(H2,19,24)
• InChIKey: AEAOMJDPPSVPDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3376331
• LogD (pH = 7.4): -1.8804992
• Log P: 0.89392483
• 摩尔折射率: 98.4699 cm^3
• 极化性: 37.089615 Å^3
• 极化表面积: 104.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.61
• 极化表面积: 108.08 Å^2
• 可自由旋转的化学键: 7