5-{1-[(3E)-hex-3-enoyl]pyrrolidin-2-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 662253
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(c2sc(C(=O)NCc3n(ccn3)C)cc2)CCC1)C(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N1CCCC1c1ccc(s1)C(=O)NCc1nccn1C
• InChI: InChI=1S/C20H26N4O2S/c1-3-4-5-8-19(25)24-12-6-7-15(24)16-9-10-17(27-16)20(26)22-14-18-21-11-13-23(18)2/h4-5,9-11,13,15H,3,6-8,12,14H2,1-2H3,(H,22,26)/b5-4+
• InChIKey: OZVRBPBCADVOFU-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3E)-hex-3-enoyl]pyrrolidin-2-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(3E)-hex-3-enoyl]pyrrolidin-2-yl}-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
• 别名: 5-{1-[(3E)-3-hexenoyl]-2-pyrrolidinyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.855365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7500547
• LogD (pH = 7.4): 2.284006
• Log P: 2.3019044
• 摩尔折射率: 108.0698 cm^3
• 极化性: 40.51415 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: 1.18
• LOG S: -3.03
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7