1-[(4-methylphenyl)methyl]-5-(1H-pyrrol-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 679711
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(n(nc(n1)Cn1ncnc1)Cc1ccc(cc1)C)c1[nH]ccc1
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(nc1c1[nH]ccc1)Cn1ncnc1
• InChI: InChI=1S/C17H17N7/c1-13-4-6-14(7-5-13)9-24-17(15-3-2-8-19-15)21-16(22-24)10-23-12-18-11-20-23/h2-8,11-12,19H,9-10H2,1H3
• InChIKey: RJKAJSXJBAKBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-5-(1H-pyrrol-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-5-(1H-pyrrol-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(4-methylbenzyl)-5-(1H-pyrrol-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 14.697875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6325202
• LogD (pH = 7.4): 2.6327395
• Log P: 2.6327422
• 摩尔折射率: 125.728 cm^3
• 极化性: 34.621635 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.63
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5