2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 700846
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)Cn1c(nnn1)N
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)Cn1nnnc1N)c1ccccc1
• InChI: InChI=1S/C15H18N8O/c1-3-12-10(2)14(23(19-12)11-7-5-4-6-8-11)17-13(24)9-22-15(16)18-20-21-22/h4-8H,3,9H2,1-2H3,(H,17,24)(H2,16,18,21)
• InChIKey: BBCAWTSNIHNVRQ-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-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.221572
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.640572
• LogD (pH = 7.4): 1.6407549
• Log P: 1.6407579
• 摩尔折射率: 103.9448 cm^3
• 极化性: 33.47358 Å^3
• 极化表面积: 116.54 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.5
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5