5-{[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-(methoxymethyl)-4-methyl-1,3-thiazole

• ChemBase编号: 568332
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2sc(nc2C)COC)c(nn(c1)CC)C
• Canonical SMILES: COCc1nc(c(s1)Cn1cnc(c1c1cn(nc1C)CC)c1ccccc1)C
• InChI: InChI=1S/C22H25N5OS/c1-5-27-11-18(15(2)25-27)22-21(17-9-7-6-8-10-17)23-14-26(22)12-19-16(3)24-20(29-19)13-28-4/h6-11,14H,5,12-13H2,1-4H3
• InChIKey: DSUNHEMQHZQXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-(methoxymethyl)-4-methyl-1,3-thiazole
• IUPAC传统名: 5-{[5-(1-ethyl-3-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}-2-(methoxymethyl)-4-methyl-1,3-thiazole
• 别名: 5-{[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-(methoxymethyl)-4-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0698876
• LogD (pH = 7.4): 3.1890056
• Log P: 3.190811
• 摩尔折射率: 127.0216 cm^3
• 极化性: 46.487686 Å^3
• 极化表面积: 57.76 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: 2.95
• LOG S: -4.69
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7