N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 700576
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1n(c(c(c1C)CCNC(=O)c1ccc(n2nnnc2)cc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C17H21N7O/c1-4-23-13(3)16(12(2)20-23)9-10-18-17(25)14-5-7-15(8-6-14)24-11-19-21-22-24/h5-8,11H,4,9-10H2,1-3H3,(H,18,25)
• InChIKey: UCNCNUHNCBQJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.2067995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2113843
• LogD (pH = 7.4): 1.2136909
• Log P: 1.2137203
• 摩尔折射率: 109.7288 cm^3
• 极化性: 35.71414 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: 1.15
• LOG S: -2.66
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6