2-[1-(4-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 745633
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(n(nc(n1)CC(=O)N)c1ccc(cc1)F)c1oc(cc1)CN1CCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc(o1)CN1CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5O2/c20-13-3-5-14(6-4-13)25-19(22-18(23-25)11-17(21)26)16-8-7-15(27-16)12-24-9-1-2-10-24/h3-8H,1-2,9-12H2,(H2,21,26)
• InChIKey: YQNKODKDCCMWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(4-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(4-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-furyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.872789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83195984
• LogD (pH = 7.4): 0.8873108
• Log P: 2.3138692
• 摩尔折射率: 110.0546 cm^3
• 极化性: 38.233643 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: 1
• Log P: 1.53
• LOG S: -3.2
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 6