2-(3-{1-[(3-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

• ChemBase编号: 689441
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: n1n(Cc2ncccc2C)ccc1c1cc(c2nccnc2)ccc1
• Canonical SMILES: Cc1cccnc1Cn1ccc(n1)c1cccc(c1)c1nccnc1
• InChI: InChI=1S/C20H17N5/c1-15-4-3-8-22-20(15)14-25-11-7-18(24-25)16-5-2-6-17(12-16)19-13-21-9-10-23-19/h2-13H,14H2,1H3
• InChIKey: YABWPYUUHDPFTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(3-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC传统名: 2-(3-{1-[(3-methylpyridin-2-yl)methyl]pyrazol-3-yl}phenyl)pyrazine
• 别名: 2-(3-{1-[(3-methyl-2-pyridinyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9791317
• LogD (pH = 7.4): 3.1312408
• Log P: 3.1336064
• 摩尔折射率: 107.1507 cm^3
• 极化性: 39.567738 Å^3
• 极化表面积: 56.49 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: 2.72
• LOG S: -2.61
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4