5-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-N-(furan-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 715769
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: s1c(C2N(Cc3n(cnc3)CC)CCC2)ccc1C(=O)NCc1cocc1
• Canonical SMILES: CCn1cncc1CN1CCCC1c1ccc(s1)C(=O)NCc1cocc1
• InChI: InChI=1S/C20H24N4O2S/c1-2-23-14-21-11-16(23)12-24-8-3-4-17(24)18-5-6-19(27-18)20(25)22-10-15-7-9-26-13-15/h5-7,9,11,13-14,17H,2-4,8,10,12H2,1H3,(H,22,25)
• InChIKey: VCHCDOVHKUBYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-N-(furan-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(3-ethylimidazol-4-yl)methyl]pyrrolidin-2-yl}-N-(furan-3-ylmethyl)thiophene-2-carboxamide
• 别名: 5-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}-N-(3-furylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.816196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6032159
• LogD (pH = 7.4): 2.2135437
• Log P: 2.4710512
• 摩尔折射率: 106.6772 cm^3
• 极化性: 40.15997 Å^3
• 极化表面积: 63.3 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: 2.44
• LOG S: -4.09
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7