1-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-3-phenylpropyl}-1H-1,2,4-triazole

• ChemBase编号: 697795
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2c(nc[nH]2)C)n(C(CCn2ncnc2)c2ccccc2)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1C(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C18H19N7/c1-14-17(22-12-21-14)18-20-8-10-25(18)16(15-5-3-2-4-6-15)7-9-24-13-19-11-23-24/h2-6,8,10-13,16H,7,9H2,1H3,(H,21,22)
• InChIKey: RYPHGKHJHYGYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-3-phenylpropyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropyl}-1,2,4-triazole
• 别名: 5'-methyl-1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.178328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91314346
• LogD (pH = 7.4): 1.4102298
• Log P: 1.4233845
• 摩尔折射率: 117.7496 cm^3
• 极化性: 36.460934 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.12
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6