N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 728119
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)C1c2n(nnn2)CCCC1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)C1CCCCn2c1nnn2)c1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-3-16-13(2)17(26(22-16)14-9-5-4-6-10-14)20-19(27)15-11-7-8-12-25-18(15)21-23-24-25/h4-6,9-10,15H,3,7-8,11-12H2,1-2H3,(H,20,27)
• InChIKey: DJVKTRAEGMFJGH-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)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.466725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2811453
• LogD (pH = 7.4): 3.2813318
• Log P: 3.2813344
• 摩尔折射率: 116.5162 cm^3
• 极化性: 38.87591 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 2.21
• LOG S: -3.75
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4