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

• ChemBase编号: 513382
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3oc(cc3)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(o1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H20N6O2/c1-13-7-8-16(26-13)11-23-9-3-6-17(23)18(25)20-14-4-2-5-15(10-14)24-12-19-21-22-24/h2,4-5,7-8,10,12,17H,3,6,9,11H2,1H3,(H,20,25)
• InChIKey: AASYRPYCYZFDLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.142606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.098525465
• LogD (pH = 7.4): 1.468228
• Log P: 1.7419138
• 摩尔折射率: 100.7244 cm^3
• 极化性: 36.936985 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: 2.93
• LOG S: -3.12
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5