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

• ChemBase编号: 543912
• 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)Cc1oc(C(=O)NC)cc1)C1CCNCC1)c1ccccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nc(n(c1=O)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H23N5O3/c1-21-19(26)17-8-7-16(28-17)13-24-20(27)25(15-5-3-2-4-6-15)18(23-24)14-9-11-22-12-10-14/h2-8,14,22H,9-13H2,1H3,(H,21,26)
• InChIKey: XRRRPLZLDRMVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[5-oxo-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[5-oxo-4-phenyl-3-(piperidin-4-yl)-1,2,4-triazol-1-yl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-[(5-oxo-4-phenyl-3-piperidin-4-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)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): -1.794073
• LogD (pH = 7.4): -1.1406573
• Log P: 1.4280673
• 摩尔折射率: 104.0243 cm^3
• 极化性: 39.354935 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: -0.39
• LOG S: -2.96
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 5