5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine-2-carboxylic acid

• ChemBase编号: 760907
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(ncc(nc1)c1cc(C(N2CCCC2)C)ccc1)C(=O)O
• Canonical SMILES: CC(c1cccc(c1)c1cnc(cn1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C17H19N3O2/c1-12(20-7-2-3-8-20)13-5-4-6-14(9-13)15-10-19-16(11-18-15)17(21)22/h4-6,9-12H,2-3,7-8H2,1H3,(H,21,22)
• InChIKey: PAMMUKAHWIOPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine-2-carboxylic acid
• 别名: 5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4797301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3559135
• LogD (pH = 7.4): -0.35520276
• Log P: -0.35364342
• 摩尔折射率: 83.8951 cm^3
• 极化性: 33.67085 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.36
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4