3,5-dimethyl-4-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-1H-pyrazole

• ChemBase编号: 376182
• 分子式: C15H18N4S
• 平均质量: 286.39522
• 单一同位素质量: 286.1252176
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCc1c([nH]nc1C)C
• Canonical SMILES: Cc1ccsc1c1nccn1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H18N4S/c1-10-5-9-20-14(10)15-16-6-8-19(15)7-4-13-11(2)17-18-12(13)3/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)
• InChIKey: MBFLOEUULFNNDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.232796
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7649536
• LogD (pH = 7.4): 3.0368164
• Log P: 3.0420413
• 摩尔折射率: 93.7384 cm^3
• 极化性: 31.278648 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.65
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4