4-{4-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]benzoyl}morpholine

• ChemBase编号: 642089
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(nn(c1c1ccc(C(=O)N2CCOCC2)cc1)CC)Cn1ncnc1
• Canonical SMILES: CCn1nc(nc1c1ccc(cc1)C(=O)N1CCOCC1)Cn1ncnc1
• InChI: InChI=1S/C18H21N7O2/c1-2-25-17(21-16(22-25)11-24-13-19-12-20-24)14-3-5-15(6-4-14)18(26)23-7-9-27-10-8-23/h3-6,12-13H,2,7-11H2,1H3
• InChIKey: FCUGFEUPJRGOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]benzoyl}morpholine
• IUPAC传统名: 4-{4-[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]benzoyl}morpholine
• 别名: 4-{4-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]benzoyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.813375
• LogD (pH = 7.4): 0.81360155
• Log P: 0.8136044
• 摩尔折射率: 134.1328 cm^3
• 极化性: 37.60428 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.79
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5