2-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]propyl}pyrazine

• ChemBase编号: 330818
• 分子式: C17H16F2N4O
• 平均质量: 330.3319464
• 单一同位素质量: 330.12921759
• SMILES: c1(c2c(c(ccc2OC)F)F)n(C(Cc2nccnc2)C)ccn1
• Canonical SMILES: COc1ccc(c(c1c1nccn1C(Cc1cnccn1)C)F)F
• InChI: InChI=1S/C17H16F2N4O/c1-11(9-12-10-20-5-6-21-12)23-8-7-22-17(23)15-14(24-2)4-3-13(18)16(15)19/h3-8,10-11H,9H2,1-2H3
• InChIKey: LRBXULSYMRBPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]propyl}pyrazine
• IUPAC传统名: 2-{2-[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]propyl}pyrazine
• 别名: 2-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]propyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0322814
• LogD (pH = 7.4): 2.251256
• Log P: 2.2551427
• 摩尔折射率: 94.8019 cm^3
• 极化性: 32.469418 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.62
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5