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

• ChemBase编号: 617340
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(n1)Cc1ccc(cc1)OC)C1CCCCC1)C1CNCC1
• Canonical SMILES: COc1ccc(cc1)Cc1nc(n(n1)C1CCCCC1)C1CCNC1
• InChI: InChI=1S/C20H28N4O/c1-25-18-9-7-15(8-10-18)13-19-22-20(16-11-12-21-14-16)24(23-19)17-5-3-2-4-6-17/h7-10,16-17,21H,2-6,11-14H2,1H3
• InChIKey: JYSRNIGVNUMKBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08239844
• LogD (pH = 7.4): 0.5256175
• Log P: 3.441624
• 摩尔折射率: 111.0765 cm^3
• 极化性: 38.447857 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.42
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5