2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 779495
• 分子式: C14H15F2N7O
• 平均质量: 335.3120064
• 单一同位素质量: 335.13061458
• SMILES: n1(c(nnn1)N)CC(=O)NCCc1c2c([nH]c1C)c(cc(c2)F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCNC(=O)Cn1nnnc1N)c([nH]2)C
• InChI: InChI=1S/C14H15F2N7O/c1-7-9(10-4-8(15)5-11(16)13(10)19-7)2-3-18-12(24)6-23-14(17)20-21-22-23/h4-5,19H,2-3,6H2,1H3,(H,18,24)(H2,17,20,22)
• InChIKey: HVIOCNGLGXZKGF-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-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.738738
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.69961345
• LogD (pH = 7.4): 0.69961387
• Log P: 0.69961405
• 摩尔折射率: 96.5484 cm^3
• 极化性: 31.13325 Å^3
• 极化表面积: 114.51 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: 4
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.25
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 5