1-(2-{2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)-1H-1,2,4-triazole

• ChemBase编号: 445528
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(n(C(Cn2ncnc2)C)ccn1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CC(n1ccnc1c1ccc(cc1C)n1cccn1)Cn1ncnc1
• InChI: InChI=1S/C18H19N7/c1-14-10-16(25-8-3-6-21-25)4-5-17(14)18-20-7-9-24(18)15(2)11-23-13-19-12-22-23/h3-10,12-13,15H,11H2,1-2H3
• InChIKey: HNLKPZDDTHKSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-{2-[2-methyl-4-(pyrazol-1-yl)phenyl]imidazol-1-yl}propyl)-1,2,4-triazole
• 别名: 1-(2-{2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0186532
• LogD (pH = 7.4): 2.6360233
• Log P: 2.6620984
• 摩尔折射率: 118.9993 cm^3
• 极化性: 37.129658 Å^3
• 极化表面积: 66.35 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: 0
• Log P: 1.44
• LOG S: -2.86
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5