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

• ChemBase编号: 339702
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(nn(c1=O)CC(=O)NCc1occc1)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccccc1)C1CCNCC1)NCc1ccco1
• InChI: InChI=1S/C20H23N5O3/c26-18(22-13-17-7-4-12-28-17)14-24-20(27)25(16-5-2-1-3-6-16)19(23-24)15-8-10-21-11-9-15/h1-7,12,15,21H,8-11,13-14H2,(H,22,26)
• InChIKey: SEPFTKYGIITELN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.091377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8936716
• LogD (pH = 7.4): -1.2402222
• Log P: 1.3284665
• 摩尔折射率: 102.9752 cm^3
• 极化性: 39.56054 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: -0.14
• LOG S: -3.17
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6