5-ethyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 764540
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(oc(c(c1)CN1CCCC1)CC)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C18H26N4O2/c1-3-16-15(13-22-7-4-5-8-22)10-17(24-16)18(23)21(2)9-6-14-11-19-20-12-14/h10-12H,3-9,13H2,1-2H3,(H,19,20)
• InChIKey: DBUSXWYWTZVORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.295591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8631512
• LogD (pH = 7.4): 0.90998864
• Log P: 1.7180811
• 摩尔折射率: 96.1331 cm^3
• 极化性: 35.574055 Å^3
• 极化表面积: 65.37 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: 1.2
• LOG S: -2.63
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 7