3-methyl-4-({3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)pyridine

• ChemBase编号: 776540
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: n1n(ccc1c1cc(c2n(ccn2)C)ccc1)Cc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1Cn1ccc(n1)c1cccc(c1)c1nccn1C
• InChI: InChI=1S/C20H19N5/c1-15-13-21-8-6-18(15)14-25-10-7-19(23-25)16-4-3-5-17(12-16)20-22-9-11-24(20)2/h3-13H,14H2,1-2H3
• InChIKey: PEKBWTBCUBRUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-({3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-methyl-4-({3-[3-(1-methylimidazol-2-yl)phenyl]pyrazol-1-yl}methyl)pyridine
• 别名: 3-methyl-4-({3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazol-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): 2.5945058
• LogD (pH = 7.4): 3.55316
• Log P: 3.58438
• 摩尔折射率: 120.1756 cm^3
• 极化性: 39.20927 Å^3
• 极化表面积: 48.53 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: 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