2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]acetamide

• ChemBase编号: 345459
• 分子式: C13H16N8O
• 平均质量: 300.31914
• 单一同位素质量: 300.14470717
• SMILES: n1(c(nnn1)N)CC(=O)NCc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: O=C(Cn1nnnc1N)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C13H16N8O/c1-8-3-4-11-9(5-8)10(17-20(11)2)6-15-12(22)7-21-13(14)16-18-19-21/h3-5H,6-7H2,1-2H3,(H,15,22)(H2,14,16,19)
• InChIKey: IIDPNYWOCBYFKE-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-[(1,5-dimethyl-1H-indazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[(1,5-dimethylindazol-3-yl)methyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.138991
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13115025
• LogD (pH = 7.4): -0.13114394
• Log P: -0.13114315
• 摩尔折射率: 104.8745 cm^3
• 极化性: 30.711445 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.38
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4