N-(1-ethyl-4-methyl-1H-pyrazol-5-yl)-2-[5-(1-phenylcyclopropyl)-2H-1,2,3,4-tetrazol-2-yl]acetamide

• ChemBase编号: 616505
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nn(nn1)CC(=O)Nc1c(cnn1CC)C)C1(CC1)c1ccccc1
• Canonical SMILES: CCn1ncc(c1NC(=O)Cn1nnc(n1)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C18H21N7O/c1-3-24-16(13(2)11-19-24)20-15(26)12-25-22-17(21-23-25)18(9-10-18)14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3,(H,20,26)
• InChIKey: BAUKEFMRMWZISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-4-methyl-1H-pyrazol-5-yl)-2-[5-(1-phenylcyclopropyl)-2H-1,2,3,4-tetrazol-2-yl]acetamide
• IUPAC传统名: N-(2-ethyl-4-methylpyrazol-3-yl)-2-[5-(1-phenylcyclopropyl)-1,2,3,4-tetrazol-2-yl]acetamide
• 别名: N-(1-ethyl-4-methyl-1H-pyrazol-5-yl)-2-[5-(1-phenylcyclopropyl)-2H-tetrazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.531873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.988688
• LogD (pH = 7.4): 2.9887512
• Log P: 2.9887524
• 摩尔折射率: 132.6475 cm^3
• 极化性: 36.365486 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.02
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6