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

• ChemBase编号: 575147
• 分子式: C18H17N5S
• 平均质量: 335.42608
• 单一同位素质量: 335.12046657
• SMILES: n1n(ccc1c1cc(c2n(ccn2)C)ccc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)Cn1ccc(n1)c1cccc(c1)c1nccn1C
• InChI: InChI=1S/C18H17N5S/c1-13-20-16(12-24-13)11-23-8-6-17(21-23)14-4-3-5-15(10-14)18-19-7-9-22(18)2/h3-10,12H,11H2,1-2H3
• InChIKey: SHEXMOYFZPYEOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5509968
• LogD (pH = 7.4): 3.1301541
• Log P: 3.1519604
• 摩尔折射率: 116.4182 cm^3
• 极化性: 37.817024 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.13
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4