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

• ChemBase编号: 791441
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2ccc(cc2)OCCCC)CCC1
• Canonical SMILES: CCCCOc1ccc(cc1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C18H26N4O/c1-3-4-12-23-16-9-7-15(8-10-16)13-22-11-5-6-17(22)18-19-14(2)20-21-18/h7-10,17H,3-6,11-13H2,1-2H3,(H,19,20,21)
• InChIKey: TZIRTAOIKNUWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-{1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• 别名: 5-[1-(4-butoxybenzyl)pyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.36674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3959112
• LogD (pH = 7.4): 3.4730434
• Log P: 3.4184573
• 摩尔折射率: 93.6493 cm^3
• 极化性: 35.65341 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.77
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7