4-[(diethylamino)methyl]-5-ethyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}furan-2-carboxamide

• ChemBase编号: 548013
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(nnc1CCC2)CNC(=O)c1oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1nnc2n1CCC2)CC
• InChI: InChI=1S/C18H27N5O2/c1-4-14-13(12-22(5-2)6-3)10-15(25-14)18(24)19-11-17-21-20-16-8-7-9-23(16)17/h10H,4-9,11-12H2,1-3H3,(H,19,24)
• InChIKey: FCHYIWBRVCYTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.098358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8607818
• LogD (pH = 7.4): -0.086277775
• Log P: 0.7773669
• 摩尔折射率: 99.4809 cm^3
• 极化性: 36.401047 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: 0.79
• LOG S: -2.39
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8