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

• ChemBase编号: 736411
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)Cn1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C19H19N5S/c1-3-17-21-15(11-25-17)10-24-12-20-18(14-7-5-4-6-8-14)19(24)16-9-13(2)22-23-16/h4-9,11-12H,3,10H2,1-2H3,(H,22,23)
• InChIKey: UVWLPPXDYLJCIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2030702
• LogD (pH = 7.4): 3.3208706
• Log P: 3.3226476
• 摩尔折射率: 100.2102 cm^3
• 极化性: 40.35564 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5