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

• ChemBase编号: 384836
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1(c(nn(c1=O)Cc1oc(C(=O)N(C)C)cc1)C1CNCCC1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1)C
• InChI: InChI=1S/C21H25N5O3/c1-24(2)20(27)18-11-10-17(29-18)14-25-21(28)26(16-8-4-3-5-9-16)19(23-25)15-7-6-12-22-13-15/h3-5,8-11,15,22H,6-7,12-14H2,1-2H3
• InChIKey: PLQJCIAOTJQJRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3278521
• LogD (pH = 7.4): -0.07630255
• Log P: 1.8076508
• 摩尔折射率: 108.767 cm^3
• 极化性: 41.190052 Å^3
• 极化表面积: 81.39 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: 1
• Log P: -0.05
• LOG S: -3.35
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 5