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

• ChemBase编号: 725736
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: n1n(ccc1c1cc(c2nccnc2C)ccc1)Cc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1Cn1ccc(n1)c1cccc(c1)c1nccnc1C
• InChI: InChI=1S/C21H19N5/c1-15-13-22-8-6-19(15)14-26-11-7-20(25-26)17-4-3-5-18(12-17)21-16(2)23-9-10-24-21/h3-13H,14H2,1-2H3
• InChIKey: NPPQSEPLUFDXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(3-{1-[(3-methylpyridin-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC传统名: 2-methyl-3-(3-{1-[(3-methylpyridin-4-yl)methyl]pyrazol-3-yl}phenyl)pyrazine
• 别名: 2-methyl-3-(3-{1-[(3-methyl-4-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): 2.7935095
• LogD (pH = 7.4): 3.174077
• Log P: 3.1835046
• 摩尔折射率: 112.2644 cm^3
• 极化性: 41.33038 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: 2.92
• LOG S: -2.88
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4