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

• ChemBase编号: 460829
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1cc(n2nnnc2C)ccc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1cccc(c1)n1nnnc1C)C)C
• InChI: InChI=1S/C18H23N7O/c1-6-24-13(4)17(12(3)21-24)11(2)19-18(26)15-8-7-9-16(10-15)25-14(5)20-22-23-25/h7-11H,6H2,1-5H3,(H,19,26)
• InChIKey: RCABPQLWRSWERS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.052445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4628296
• LogD (pH = 7.4): 1.4646753
• Log P: 1.4646989
• 摩尔折射率: 113.8333 cm^3
• 极化性: 37.471737 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.2
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4