5-{1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 629695
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(c2sc(C(=O)NCCc3nccnc3)cc2)CCC1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1CCCC1c1ccc(s1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C20H24N4O2S/c1-2-3-6-19(25)24-13-4-5-16(24)17-7-8-18(27-17)20(26)23-10-9-15-14-21-11-12-22-15/h2-3,7-8,11-12,14,16H,4-6,9-10,13H2,1H3,(H,23,26)/b3-2+
• InChIKey: IZVMQCKHUVSPPH-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-{1-[(3E)-3-pentenoyl]-2-pyrrolidinyl}-N-[2-(2-pyrazinyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.946704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5620985
• LogD (pH = 7.4): 1.5621029
• Log P: 1.562103
• 摩尔折射率: 106.1537 cm^3
• 极化性: 40.145855 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.42
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7