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

• ChemBase编号: 730632
• 分子式: C19H18F2N6O
• 平均质量: 384.3826264
• 单一同位素质量: 384.15101567
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3c(cc(cc3)F)F)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(cc1F)F)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H18F2N6O/c20-14-7-6-13(17(21)9-14)11-26-8-2-5-18(26)19(28)23-15-3-1-4-16(10-15)27-12-22-24-25-27/h1,3-4,6-7,9-10,12,18H,2,5,8,11H2,(H,23,28)
• InChIKey: OOYVKFFUGUQHSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.142628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9132296
• LogD (pH = 7.4): 2.735063
• Log P: 2.7675097
• 摩尔折射率: 103.6166 cm^3
• 极化性: 37.6751 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: 3.54
• LOG S: -3.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5