4-({2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 544905
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c1(c2n(ccn2)Cc2ccncc2)c(n2nccc2)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H19N5/c1-15-12-16(2)19(18(13-15)25-10-3-6-23-25)20-22-9-11-24(20)14-17-4-7-21-8-5-17/h3-13H,14H2,1-2H3
• InChIKey: HSLQMVMCLLPULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.957264
• LogD (pH = 7.4): 3.7031162
• Log P: 3.7226841
• 摩尔折射率: 109.9109 cm^3
• 极化性: 38.51094 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.88
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4