3-(ethoxymethyl)-1-methyl-5-[4-(pyrrolidin-1-yl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 394056
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(n(nc1COCC)C)c1ccc(N2CCCC2)cc1
• Canonical SMILES: CCOCc1nn(c(n1)c1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C16H22N4O/c1-3-21-12-15-17-16(19(2)18-15)13-6-8-14(9-7-13)20-10-4-5-11-20/h6-9H,3-5,10-12H2,1-2H3
• InChIKey: AVIXZKWXSVENGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethoxymethyl)-1-methyl-5-[4-(pyrrolidin-1-yl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(ethoxymethyl)-1-methyl-5-[4-(pyrrolidin-1-yl)phenyl]-1,2,4-triazole
• 别名: 3-(ethoxymethyl)-1-methyl-5-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9137828
• LogD (pH = 7.4): 2.9339278
• Log P: 2.9341908
• 摩尔折射率: 107.0331 cm^3
• 极化性: 32.267174 Å^3
• 极化表面积: 43.18 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.6
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5