1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazole

• ChemBase编号: 657445
• 分子式: C17H18N6S
• 平均质量: 338.43002
• 单一同位素质量: 338.13136561
• SMILES: n1(nc(cc1C)C)CCn1c(c2sc(c3n[nH]cc3)cc2)ncc1
• Canonical SMILES: Cc1nn(c(c1)C)CCn1ccnc1c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H18N6S/c1-12-11-13(2)23(21-12)10-9-22-8-7-18-17(22)16-4-3-15(24-16)14-5-6-19-20-14/h3-8,11H,9-10H2,1-2H3,(H,19,20)
• InChIKey: WRMUBMKSTXRZSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazole
• IUPAC传统名: 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]imidazole
• 别名: 3,5-dimethyl-1-(2-{2-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-imidazol-1-yl}ethyl)-1H-pyrazole

理论计算性质

JChem

• Log P: 2.7748482
• 摩尔折射率: 116.8703 cm^3
• 极化性: 37.299397 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.245678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5222971
• LogD (pH = 7.4): 2.7702665

Provided by Chembridge

• Log P: 2.44
• LOG S: -3.75
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1