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

• ChemBase编号: 637976
• 分子式: C18H19N9O
• 平均质量: 377.40316
• 单一同位素质量: 377.17125627
• SMILES: c1(n(nnn1)c1ccccc1)c1cn(nc1)CC(=O)Nc1n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1NC(=O)Cn1ncc(c1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C18H19N9O/c1-2-10-26-16(8-9-19-26)21-17(28)13-25-12-14(11-20-25)18-22-23-24-27(18)15-6-4-3-5-7-15/h3-9,11-12H,2,10,13H2,1H3,(H,21,28)
• InChIKey: VWUGMPAPVSYKII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.054042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7719748
• LogD (pH = 7.4): 1.772065
• Log P: 1.7720671
• 摩尔折射率: 138.7891 cm^3
• 极化性: 39.490723 Å^3
• 极化表面积: 108.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.65
• 极化表面积: 108.34 Å^2
• 可自由旋转的化学键: 7