2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1-(thiolan-3-yl)-1H-imidazole

• ChemBase编号: 734735
• 分子式: C17H18N4S
• 平均质量: 310.41662
• 单一同位素质量: 310.1252176
• SMILES: c1(c2c(n3nccc3)ccc(c2)C)n(ccn1)C1CCSC1
• Canonical SMILES: Cc1ccc(c(c1)c1nccn1C1CSCC1)n1cccn1
• InChI: InChI=1S/C17H18N4S/c1-13-3-4-16(21-8-2-6-19-21)15(11-13)17-18-7-9-20(17)14-5-10-22-12-14/h2-4,6-9,11,14H,5,10,12H2,1H3
• InChIKey: AOMDEEIUXJKBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1-(thiolan-3-yl)-1H-imidazole
• IUPAC传统名: 2-[5-methyl-2-(pyrazol-1-yl)phenyl]-1-(thiolan-3-yl)imidazole
• 别名: 1-{4-methyl-2-[1-(tetrahydro-3-thienyl)-1H-imidazol-2-yl]phenyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8612292
• LogD (pH = 7.4): 3.3260446
• Log P: 3.339255
• 摩尔折射率: 102.1557 cm^3
• 极化性: 35.89542 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.98
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3