2-methyl-5-({4-phenyl-5-[4-(propan-2-yl)-1,3-thiazol-2-yl]-1H-imidazol-1-yl}methyl)pyrazine

• ChemBase编号: 706049
• 分子式: C21H21N5S
• 平均质量: 375.48994
• 单一同位素质量: 375.1517667
• SMILES: c1(c2nc(cs2)C(C)C)n(cnc1c1ccccc1)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1cnc(c1c1scc(n1)C(C)C)c1ccccc1
• InChI: InChI=1S/C21H21N5S/c1-14(2)18-12-27-21(25-18)20-19(16-7-5-4-6-8-16)24-13-26(20)11-17-10-22-15(3)9-23-17/h4-10,12-14H,11H2,1-3H3
• InChIKey: RNFQASCOJJKAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({4-phenyl-5-[4-(propan-2-yl)-1,3-thiazol-2-yl]-1H-imidazol-1-yl}methyl)pyrazine
• IUPAC传统名: 2-{[5-(4-isopropyl-1,3-thiazol-2-yl)-4-phenylimidazol-1-yl]methyl}-5-methylpyrazine
• 别名: 2-{[5-(4-isopropyl-1,3-thiazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5641448
• LogD (pH = 7.4): 3.5915906
• Log P: 3.5919542
• 摩尔折射率: 117.0222 cm^3
• 极化性: 42.938797 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.88
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5