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

• ChemBase编号: 596528
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3cc(F)ccc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccc(c1)F)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H19FN6O/c20-15-5-1-4-14(10-15)12-25-9-3-8-18(25)19(27)22-16-6-2-7-17(11-16)26-13-21-23-24-26/h1-2,4-7,10-11,13,18H,3,8-9,12H2,(H,22,27)
• InChIKey: CAYPIBLMPGUESY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.142638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0144228
• LogD (pH = 7.4): 2.446685
• Log P: 2.6248078
• 摩尔折射率: 103.4002 cm^3
• 极化性: 37.96083 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.6
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5