5-[(1-methylpyrrolidin-2-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 738402
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(n(ncn1)CCc1ccccc1)CC1N(CCC1)C
• Canonical SMILES: CN1CCCC1Cc1ncnn1CCc1ccccc1
• InChI: InChI=1S/C16H22N4/c1-19-10-5-8-15(19)12-16-17-13-18-20(16)11-9-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
• InChIKey: FYIJCWDNYNMTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-methylpyrrolidin-2-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(1-methylpyrrolidin-2-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-[(1-methylpyrrolidin-2-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6092814
• LogD (pH = 7.4): 1.0832798
• Log P: 2.444861
• 摩尔折射率: 93.2834 cm^3
• 极化性: 31.146946 Å^3
• 极化表面积: 33.95 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: 2.02
• LOG S: -1.89
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5