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

• ChemBase编号: 452099
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)Cn1nc(nn1)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N7O/c1-14-12-17(26(22-14)16-10-6-3-7-11-16)20-18(27)13-25-23-19(21-24-25)15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,20,27)
• InChIKey: BVFXHFDWBUKFJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide
• IUPAC传统名: N-(5-methyl-2-phenylpyrazol-3-yl)-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetamide
• 别名: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(5-phenyl-2H-tetrazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.716498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3722816
• LogD (pH = 7.4): 3.3725407
• Log P: 3.372546
• 摩尔折射率: 125.2046 cm^3
• 极化性: 38.971504 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 3.36
• LOG S: -3.52
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5