5-{[5-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 491954
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ncn[nH]2)c(n(c(c1)C)CCC)C
• Canonical SMILES: CCCn1c(C)cc(c1C)c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C21H24N6/c1-4-10-27-15(2)11-18(16(27)3)21-20(17-8-6-5-7-9-17)23-14-26(21)12-19-22-13-24-25-19/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,22,24,25)
• InChIKey: WIASZQYDRKXBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-{[5-(2,5-dimethyl-1-propylpyrrol-3-yl)-4-phenylimidazol-1-yl]methyl}-2H-1,2,4-triazole
• 别名: 5-{[5-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.688631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4906068
• LogD (pH = 7.4): 3.6517723
• Log P: 3.6760712
• 摩尔折射率: 109.716 cm^3
• 极化性: 43.055454 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 4.89
• LOG S: -6.0
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6