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

• ChemBase编号: 671131
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1c(ccn1CCN1CCCC1)c1cc(c2nc(cnc2C)C)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)c1ccn(n1)CCN1CCCC1)C
• InChI: InChI=1S/C21H25N5/c1-16-15-22-17(2)21(23-16)19-7-5-6-18(14-19)20-8-11-26(24-20)13-12-25-9-3-4-10-25/h5-8,11,14-15H,3-4,9-10,12-13H2,1-2H3
• InChIKey: PTTMUWZCYNOKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(3-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(3-{1-[2-(pyrrolidin-1-yl)ethyl]pyrazol-3-yl}phenyl)pyrazine
• 别名: 2,5-dimethyl-3-(3-{1-[2-(1-pyrrolidinyl)ethyl]-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): -0.62542504
• LogD (pH = 7.4): 0.7643959
• Log P: 2.7190948
• 摩尔折射率: 114.9191 cm^3
• 极化性: 42.64341 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.64
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5