1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazole

• ChemBase编号: 838993
• 分子式: C16H16N6S
• 平均质量: 324.40344
• 单一同位素质量: 324.11571554
• SMILES: c1(c(nn(c1)C)C)Cn1c(c2sc(c3n[nH]cc3)cc2)ncc1
• Canonical SMILES: Cn1nc(c(c1)Cn1ccnc1c1ccc(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H16N6S/c1-11-12(9-21(2)20-11)10-22-8-7-17-16(22)15-4-3-14(23-15)13-5-6-18-19-13/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: HOXXHASUKRTECY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.244857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2576978
• LogD (pH = 7.4): 2.493738
• Log P: 2.4980392
• 摩尔折射率: 112.2442 cm^3
• 极化性: 35.534744 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.79
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4