5-chloro-3-methyl-4-(1-methyl-4-phenyl-1H-imidazol-5-yl)-1-phenyl-1H-pyrazole

• ChemBase编号: 609658
• 分子式: C20H17ClN4
• 平均质量: 348.82878
• 单一同位素质量: 348.11417424
• SMILES: c1(c(n(nc1C)c1ccccc1)Cl)c1c(ncn1C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1n(C)cnc1c1ccccc1)Cl)c1ccccc1
• InChI: InChI=1S/C20H17ClN4/c1-14-17(20(21)25(23-14)16-11-7-4-8-12-16)19-18(22-13-24(19)2)15-9-5-3-6-10-15/h3-13H,1-2H3
• InChIKey: YFIBJRULSFRWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-4-(1-methyl-4-phenyl-1H-imidazol-5-yl)-1-phenyl-1H-pyrazole
• IUPAC传统名: 5-chloro-3-methyl-4-(3-methyl-5-phenylimidazol-4-yl)-1-phenylpyrazole
• 别名: 5-chloro-3-methyl-4-(1-methyl-4-phenyl-1H-imidazol-5-yl)-1-phenyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1193047
• LogD (pH = 7.4): 4.21362
• Log P: 4.2149982
• 摩尔折射率: 101.4465 cm^3
• 极化性: 41.653996 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 6.06
• LOG S: -6.92
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3