1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(3-methylthiophen-2-yl)-1H-imidazole

• ChemBase编号: 527592
• 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)CCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCCn1ccnc1c1sccc1C
• InChI: InChI=1S/C15H18N4S/c1-12-5-9-20-14(12)15-16-6-8-19(15)7-3-4-13-10-17-18(2)11-13/h5-6,8-11H,3-4,7H2,1-2H3
• InChIKey: WFRQFDRYENMKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(3-methylthiophen-2-yl)-1H-imidazole
• IUPAC传统名: 1-[3-(1-methylpyrazol-4-yl)propyl]-2-(3-methylthiophen-2-yl)imidazole
• 别名: 1-methyl-4-{3-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]propyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.004804
• LogD (pH = 7.4): 3.274147
• Log P: 3.2793546
• 摩尔折射率: 103.8142 cm^3
• 极化性: 31.35782 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.12
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5