5-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-phenyl-1H-imidazol-5-yl}-1-ethyl-1H-1,2,4-triazole

• ChemBase编号: 399079
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)C(Cn1nc(cc1C)C)C
• Canonical SMILES: CCn1ncnc1c1c(ncn1C(Cn1nc(cc1C)C)C)c1ccccc1
• InChI: InChI=1S/C21H25N7/c1-5-27-21(22-13-24-27)20-19(18-9-7-6-8-10-18)23-14-26(20)17(4)12-28-16(3)11-15(2)25-28/h6-11,13-14,17H,5,12H2,1-4H3
• InChIKey: MCHBDDPLVMASMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-phenyl-1H-imidazol-5-yl}-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-phenylimidazol-4-yl}-1-ethyl-1,2,4-triazole
• 别名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-phenyl-1H-imidazol-5-yl}-1-ethyl-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): 3.0927842
• LogD (pH = 7.4): 3.1310241
• Log P: 3.1315348
• 摩尔折射率: 143.6313 cm^3
• 极化性: 43.200634 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: 4.55
• LOG S: -5.82
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 6