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

• ChemBase编号: 726822
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(c2sc(C(=O)NCCn3nccc3)cc2)CCC1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1CCCC1c1ccc(s1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C19H24N4O2S/c1-2-3-7-18(24)23-13-4-6-15(23)16-8-9-17(26-16)19(25)20-11-14-22-12-5-10-21-22/h2-3,5,8-10,12,15H,4,6-7,11,13-14H2,1H3,(H,20,25)/b3-2+
• InChIKey: NRPVDYFPXLHTBR-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-(1H-pyrazol-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl}-N-[2-(pyrazol-1-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-{1-[(3E)-3-pentenoyl]-2-pyrrolidinyl}-N-[2-(1H-pyrazol-1-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.929122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1839383
• LogD (pH = 7.4): 2.1840692
• Log P: 2.184071
• 摩尔折射率: 114.6701 cm^3
• 极化性: 38.75284 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.95
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7