5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(1H-1,2,4-triazol-1-yl)propyl]furan-2-carboxamide

• ChemBase编号: 774907
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(cc(oc1CC)C(=O)NCC(n1ncnc1)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCC(n1cncn1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-15-14(10-21-6-4-5-7-21)8-16(24-15)17(23)19-9-13(2)22-12-18-11-20-22/h8,11-13H,3-7,9-10H2,1-2H3,(H,19,23)
• InChIKey: KZKKZHYRGVPRCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.446618
• LogD (pH = 7.4): 0.32668293
• Log P: 1.136723
• 摩尔折射率: 104.7667 cm^3
• 极化性: 34.713108 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.02
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7