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

• ChemBase编号: 403850
• 分子式: C17H17N9O
• 平均质量: 363.37658
• 单一同位素质量: 363.15560621
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1cc(n2nnnc2)[nH]n1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1n[nH]c(c1)n1cnnn1)c1ccccc1
• InChI: InChI=1S/C17H17N9O/c1-3-13-11(2)16(26(22-13)12-7-5-4-6-8-12)19-17(27)14-9-15(21-20-14)25-10-18-23-24-25/h4-10H,3H2,1-2H3,(H,19,27)(H,20,21)
• InChIKey: SVFTXMRUWBIMGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.909059
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4021397
• LogD (pH = 7.4): 2.4021838
• Log P: 2.4023173
• 摩尔折射率: 102.9697 cm^3
• 极化性: 36.892597 Å^3
• 极化表面积: 119.2 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: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.26
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 5