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

• ChemBase编号: 477223
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(n(C(Cc2[nH]nc(c2)C)C)ccn1)c1cc(n2nccc2)ccc1
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1ccnc1c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H20N6/c1-14-11-17(23-22-14)12-15(2)24-10-8-20-19(24)16-5-3-6-18(13-16)25-9-4-7-21-25/h3-11,13,15H,12H2,1-2H3,(H,22,23)
• InChIKey: PSXKVODNYMGZFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1757896
• LogD (pH = 7.4): 2.7265465
• Log P: 2.7456038
• 摩尔折射率: 109.426 cm^3
• 极化性: 38.02822 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.76
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5