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

• ChemBase编号: 506651
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c1(c2n(ccn2)CCc2c([nH]nc2C)C)nc(cs1)C
• Canonical SMILES: Cc1csc(n1)c1nccn1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H17N5S/c1-9-8-20-14(16-9)13-15-5-7-19(13)6-4-12-10(2)17-18-11(12)3/h5,7-8H,4,6H2,1-3H3,(H,17,18)
• InChIKey: PIOKKLGFNHYBMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.23244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8741385
• LogD (pH = 7.4): 1.9185822
• Log P: 1.9191798
• 摩尔折射率: 101.5726 cm^3
• 极化性: 29.757483 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.07
• LOG S: -3.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4