(2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 604127
• 分子式: C16H14F2N6O2
• 平均质量: 360.3181664
• 单一同位素质量: 360.11463016
• SMILES: n1(nnnc1)[C@H](C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1)C
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C16H14F2N6O2/c1-10(24-9-21-22-23-24)15(25)20-8-11-3-2-6-19-16(11)26-14-5-4-12(17)7-13(14)18/h2-7,9-10H,8H2,1H3,(H,20,25)/t10-/m0/s1
• InChIKey: ZWYFLNZXDCWYLK-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: (2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: (2S)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.1588955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7030867
• LogD (pH = 7.4): 1.7031345
• Log P: 1.7031419
• 摩尔折射率: 100.2748 cm^3
• 极化性: 32.532257 Å^3
• 极化表面积: 94.82 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.71
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6