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

• ChemBase编号: 563046
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(NC(=O)c2sc(C3N(Cc4cocc4)CCC3)cc2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1NC(=O)c1ccc(s1)C1CCCN1Cc1ccoc1
• InChI: InChI=1S/C19H22N4O2S/c1-2-23-18(7-9-20-23)21-19(24)17-6-5-16(26-17)15-4-3-10-22(15)12-14-8-11-25-13-14/h5-9,11,13,15H,2-4,10,12H2,1H3,(H,21,24)
• InChIKey: RRZBSIIKGRDFBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.130139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2836685
• LogD (pH = 7.4): 2.9129734
• Log P: 3.2560904
• 摩尔折射率: 114.0507 cm^3
• 极化性: 38.502884 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6