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

• ChemBase编号: 575746
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1ccccc1)c1oc(cc1)CN1CCCC1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1ccc(o1)CN1CCCC1)Cn1cncn1
• InChI: InChI=1S/C20H21N7O/c1-2-6-16(7-3-1)27-20(23-19(24-27)13-26-15-21-14-22-26)18-9-8-17(28-18)12-25-10-4-5-11-25/h1-3,6-9,14-15H,4-5,10-13H2
• InChIKey: DIJNXKLYFPKNFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.51
• 极化表面积: 77.8 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7486896
• LogD (pH = 7.4): 0.9707633
• Log P: 2.3974195
• 摩尔折射率: 129.2483 cm^3
• 极化性: 40.95303 Å^3
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 6