2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 618522
• 分子式: C15H13F2N7O2
• 平均质量: 361.3062264
• 单一同位素质量: 361.10987913
• SMILES: n1(c(nnn1)N)CC(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: O=C(Cn1nnnc1N)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C15H13F2N7O2/c16-10-3-4-12(11(17)6-10)26-14-9(2-1-5-19-14)7-20-13(25)8-24-15(18)21-22-23-24/h1-6H,7-8H2,(H,20,25)(H2,18,21,23)
• InChIKey: RGLWMSKFLHMTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 120.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.12

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.996411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9896462
• LogD (pH = 7.4): 0.98970014
• Log P: 0.9897018
• 摩尔折射率: 99.9546 cm^3
• 极化性: 31.883343 Å^3
• 极化表面积: 120.84 Å^2