1-(furan-3-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 613588
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3cocc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cocc1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H18N6O2/c24-17(16-5-2-7-22(16)10-13-6-8-25-11-13)19-14-3-1-4-15(9-14)23-12-18-20-21-23/h1,3-4,6,8-9,11-12,16H,2,5,7,10H2,(H,19,24)
• InChIKey: NVCXIZGJEBXXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(furan-3-ylmethyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(3-furylmethyl)-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.14264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06601439
• LogD (pH = 7.4): 1.4153067
• Log P: 1.6223514
• 摩尔折射率: 95.6972 cm^3
• 极化性: 35.173763 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.26
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5