1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazole

• ChemBase编号: 722472
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c([nH]nc1C)C)CCn1c(ncc1)c1ccc(n2cncc2)cc1
• Canonical SMILES: Cc1[nH]nc(c1CCn1ccnc1c1ccc(cc1)n1ccnc1)C
• InChI: InChI=1S/C19H20N6/c1-14-18(15(2)23-22-14)7-10-24-12-9-21-19(24)16-3-5-17(6-4-16)25-11-8-20-13-25/h3-6,8-9,11-13H,7,10H2,1-2H3,(H,22,23)
• InChIKey: QAJKHVAAHOCRJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.23299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3720207
• LogD (pH = 7.4): 2.4536216
• Log P: 2.5146365
• 摩尔折射率: 119.7557 cm^3
• 极化性: 37.953255 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: 2.47
• LOG S: -3.73
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5