4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-1-phenyl-1H-1,2,3-triazole

• ChemBase编号: 526736
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: n1n(cc(n1)CN1C(C=CC1)CCCC)c1ccccc1
• Canonical SMILES: CCCCC1C=CCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H22N4/c1-2-3-8-16-11-7-12-20(16)13-15-14-21(19-18-15)17-9-5-4-6-10-17/h4-7,9-11,14,16H,2-3,8,12-13H2,1H3
• InChIKey: XORXXWKRQJGWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-1-phenyl-1H-1,2,3-triazole
• IUPAC传统名: 4-[(2-butyl-2,5-dihydropyrrol-1-yl)methyl]-1-phenyl-1,2,3-triazole
• 别名: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-1-phenyl-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0468519
• LogD (pH = 7.4): 3.6124246
• Log P: 3.8849826
• 摩尔折射率: 87.2916 cm^3
• 极化性: 33.6921 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.43
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6