3-methyl-5-[1-({2-[(4-methylphenyl)methoxy]phenyl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 578798
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(OCc3ccc(cc3)C)cccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)COc1ccccc1CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C22H26N4O/c1-16-9-11-18(12-10-16)15-27-21-8-4-3-6-19(21)14-26-13-5-7-20(26)22-23-17(2)24-25-22/h3-4,6,8-12,20H,5,7,13-15H2,1-2H3,(H,23,24,25)
• InChIKey: XDUSPMBOTHYBQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-({2-[(4-methylphenyl)methoxy]phenyl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[1-({2-[(4-methylphenyl)methoxy]phenyl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• 别名: 3-methyl-5-(1-{2-[(4-methylbenzyl)oxy]benzyl}pyrrolidin-2-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.363241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5626004
• LogD (pH = 7.4): 4.4635487
• Log P: 4.428555
• 摩尔折射率: 109.4295 cm^3
• 极化性: 41.49349 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.56
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6