2,5-dimethyl-3-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrazine

• ChemBase编号: 575335
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: n1n(ccc1c1cc(c2nc(cnc2C)C)ccc1)Cc1cnccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)c1ccn(n1)Cc1cccnc1)C
• InChI: InChI=1S/C21H19N5/c1-15-12-23-16(2)21(24-15)19-7-3-6-18(11-19)20-8-10-26(25-20)14-17-5-4-9-22-13-17/h3-13H,14H2,1-2H3
• InChIKey: IEMLZZWVHBJKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}pyrazine
• 别名: 2,5-dimethyl-3-{3-[1-(3-pyridinylmethyl)-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): 2.6585085
• LogD (pH = 7.4): 2.7992296
• Log P: 2.8014534
• 摩尔折射率: 111.8147 cm^3
• 极化性: 41.33149 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: 2.97
• LOG S: -2.92
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4