1-[(5-ethylfuran-2-yl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 588900
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3oc(cc3)CC)CCC2)ccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC1C(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H22N6O2/c1-2-16-8-9-17(27-16)12-24-10-4-7-18(24)19(26)21-14-5-3-6-15(11-14)25-13-20-22-23-25/h3,5-6,8-9,11,13,18H,2,4,7,10,12H2,1H3,(H,21,26)
• InChIKey: UNNDOSMLXXIFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-ethyl-2-furyl)methyl]-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.142603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4928799
• LogD (pH = 7.4): 2.022667
• Log P: 2.2644362
• 摩尔折射率: 105.2484 cm^3
• 极化性: 38.77409 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.48
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5