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

• ChemBase编号: 838938
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n1c(ccn1CCn1nc(cc1)C)c1cc(c2nccnc2)ccc1
• Canonical SMILES: Cc1ccn(n1)CCn1ccc(n1)c1cccc(c1)c1cnccn1
• InChI: InChI=1S/C19H18N6/c1-15-5-9-24(22-15)11-12-25-10-6-18(23-25)16-3-2-4-17(13-16)19-14-20-7-8-21-19/h2-10,13-14H,11-12H2,1H3
• InChIKey: RYWUDGYHXXEWKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC传统名: 2-(3-{1-[2-(3-methylpyrazol-1-yl)ethyl]pyrazol-3-yl}phenyl)pyrazine
• 别名: 2-(3-{1-[2-(3-methyl-1H-pyrazol-1-yl)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): 2.3917024
• LogD (pH = 7.4): 2.392849
• Log P: 2.3928635
• 摩尔折射率: 117.7599 cm^3
• 极化性: 38.985966 Å^3
• 极化表面积: 61.42 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: 2.34
• LOG S: -3.61
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5