2-[4-(1H-pyrazol-5-yl)phenyl]-3-(pyrrolidin-1-yl)pyrazine

• ChemBase编号: 732950
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c1(c(nccn1)c1ccc(c2[nH]ncc2)cc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1nccnc1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C17H17N5/c1-2-12-22(11-1)17-16(18-9-10-19-17)14-5-3-13(4-6-14)15-7-8-20-21-15/h3-10H,1-2,11-12H2,(H,20,21)
• InChIKey: KRRJBTGAAAGIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-pyrazol-5-yl)phenyl]-3-(pyrrolidin-1-yl)pyrazine
• IUPAC传统名: 2-[4-(2H-pyrazol-3-yl)phenyl]-3-(pyrrolidin-1-yl)pyrazine
• 别名: 2-[4-(1H-pyrazol-5-yl)phenyl]-3-pyrrolidin-1-ylpyrazine

理论计算性质

JChem

• Acid pKa: 11.888707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5504456
• LogD (pH = 7.4): 2.5506692
• Log P: 2.550686
• 摩尔折射率: 87.4926 cm^3
• 极化性: 35.085625 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.83
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3