2-{3,5-dimethyl-4-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 718567
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: n1(c2c(nn(c2C)CCO)C)c(c2c(ccs2)C)ncc1
• Canonical SMILES: OCCn1nc(c(c1C)n1ccnc1c1sccc1C)C
• InChI: InChI=1S/C15H18N4OS/c1-10-4-9-21-14(10)15-16-5-6-18(15)13-11(2)17-19(7-8-20)12(13)3/h4-6,9,20H,7-8H2,1-3H3
• InChIKey: ZKIARHBSSUHUJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.405519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9695466
• LogD (pH = 7.4): 2.118089
• Log P: 2.1204395
• 摩尔折射率: 115.976 cm^3
• 极化性: 32.65911 Å^3
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.74
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 4