5-ethyl-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 774005
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(cc(oc1CC)C(=O)NCCc1n(cnn1)CC)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCc1nncn1CC
• InChI: InChI=1S/C18H27N5O2/c1-3-15-14(12-22-9-5-6-10-22)11-16(25-15)18(24)19-8-7-17-21-20-13-23(17)4-2/h11,13H,3-10,12H2,1-2H3,(H,19,24)
• InChIKey: GZAGAMFAZRRASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.248226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8701009
• LogD (pH = 7.4): -0.09685667
• Log P: 0.7133014
• 摩尔折射率: 99.6367 cm^3
• 极化性: 36.47819 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.15
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8