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

• ChemBase编号: 461715
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(cc(oc1CC)C(=O)Nc1c(c2nnn[nH]2)cccc1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)Nc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H22N6O2/c1-2-16-13(12-25-9-5-6-10-25)11-17(27-16)19(26)20-15-8-4-3-7-14(15)18-21-23-24-22-18/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3,(H,20,26)(H,21,22,23,24)
• InChIKey: DWFSSFPFHLIHHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.159785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44996643
• LogD (pH = 7.4): 0.5622741
• Log P: 0.46612105
• 摩尔折射率: 117.102 cm^3
• 极化性: 38.764965 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.81
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 6