5-{1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl}-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 452530
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c1(c2n(cc(c2)C#N)C)n(ncn1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Cn1ncnc1c1cc(cn1C)C#N
• InChI: InChI=1S/C17H17N5/c1-3-13-4-6-14(7-5-13)11-22-17(19-12-20-22)16-8-15(9-18)10-21(16)2/h4-8,10,12H,3,11H2,1-2H3
• InChIKey: RHJFDKFOGDGGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl}-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{2-[(4-ethylphenyl)methyl]-1,2,4-triazol-3-yl}-1-methylpyrrole-3-carbonitrile
• 别名: 5-[1-(4-ethylbenzyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.501442
• LogD (pH = 7.4): 3.5014768
• Log P: 3.5014772
• 摩尔折射率: 108.7465 cm^3
• 极化性: 32.784973 Å^3
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.8
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 4