4-{4-phenyl-1-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 405754
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(n(cnc1c1ccccc1)C(Cn1nccc1)C)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)c1c(ncn1C(Cn1cccn1)C)c1ccccc1)C
• InChI: InChI=1S/C22H24N6/c1-16(2)22-23-12-10-19(26-22)21-20(18-8-5-4-6-9-18)24-15-28(21)17(3)14-27-13-7-11-25-27/h4-13,15-17H,14H2,1-3H3
• InChIKey: YEDMWKVADQMABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-phenyl-1-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{5-phenyl-3-[1-(pyrazol-1-yl)propan-2-yl]imidazol-4-yl}pyrimidine
• 别名: 2-isopropyl-4-{1-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.237203
• LogD (pH = 7.4): 4.3009787
• Log P: 4.3018627
• 摩尔折射率: 121.2167 cm^3
• 极化性: 44.540012 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 4.09
• LOG S: -5.41
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6