1-methyl-2-{1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase编号: 712215
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: c1(c2n(ccn2)C)n(ccn1)CCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCn1ccnc1c1nccn1C
• InChI: InChI=1S/C13H16N6/c1-11-9-16-19(10-11)8-7-18-6-4-15-13(18)12-14-3-5-17(12)2/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: MCBUXCLZHXJUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC传统名: 1-methyl-2-{1-[2-(4-methylpyrazol-1-yl)ethyl]imidazol-2-yl}imidazole
• 别名: 1-methyl-1'-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2047993
• LogD (pH = 7.4): 1.3271248
• Log P: 1.3289753
• 摩尔折射率: 104.8616 cm^3
• 极化性: 27.0098 Å^3
• 极化表面积: 53.46 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: 0
• Log P: 1.41
• LOG S: -2.27
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4