2-methoxy-3-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]pyrazine

• ChemBase编号: 422092
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(C(=O)c2cc(c3c(nccn3)OC)ccc2)n(ccn1)C
• Canonical SMILES: COc1nccnc1c1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H14N4O2/c1-20-9-8-18-15(20)14(21)12-5-3-4-11(10-12)13-16(22-2)19-7-6-17-13/h3-10H,1-2H3
• InChIKey: ZHVPKZYSDPHOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]pyrazine
• IUPAC传统名: 2-methoxy-3-[3-(1-methylimidazole-2-carbonyl)phenyl]pyrazine
• 别名: [3-(3-methoxypyrazin-2-yl)phenyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9340022
• LogD (pH = 7.4): 1.9496628
• Log P: 1.9498669
• 摩尔折射率: 81.1893 cm^3
• 极化性: 32.244316 Å^3
• 极化表面积: 69.9 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: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.9
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 4