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

• ChemBase编号: 822083
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: c1(c2c(ncn2CCCc2c(ncs2)C)c2ccccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1n(CCCc2scnc2C)cnc1c1ccccc1
• InChI: InChI=1S/C20H21N5S/c1-15-18(26-14-22-15)9-6-10-25-13-21-19(16-7-4-3-5-8-16)20(25)17-11-23-24(2)12-17/h3-5,7-8,11-14H,6,9-10H2,1-2H3
• InChIKey: SLEDBRGTXMTYDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3479095
• LogD (pH = 7.4): 3.4847956
• Log P: 3.4869194
• 摩尔折射率: 116.2974 cm^3
• 极化性: 42.129814 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.54
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6