5-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]-N-(1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide

• ChemBase编号: 713554
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(NC(=O)c2sc(C3N(Cc4cocc4)CCC3)cc2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccoc1)Nc1ccnn1C
• InChI: InChI=1S/C18H20N4O2S/c1-21-17(6-8-19-21)20-18(23)16-5-4-15(25-16)14-3-2-9-22(14)11-13-7-10-24-12-13/h4-8,10,12,14H,2-3,9,11H2,1H3,(H,20,23)
• InChIKey: BCAPEYPKVNUCEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]-N-(1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
• 别名: 5-[1-(3-furylmethyl)-2-pyrrolidinyl]-N-(1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.140175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92685
• LogD (pH = 7.4): 2.5561624
• Log P: 2.8992825
• 摩尔折射率: 109.3021 cm^3
• 极化性: 36.667583 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5