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

• ChemBase编号: 347229
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1cc(n2cnnc2)ccc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1cccc(c1)n1cnnc1)C)C
• InChI: InChI=1S/C18H22N6O/c1-5-24-14(4)17(13(3)22-24)12(2)21-18(25)15-7-6-8-16(9-15)23-10-19-20-11-23/h6-12H,5H2,1-4H3,(H,21,25)
• InChIKey: YPPNYSJFGZNIKL-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-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.187195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1049178
• LogD (pH = 7.4): 1.1068974
• Log P: 1.1069226
• 摩尔折射率: 120.6223 cm^3
• 极化性: 36.574646 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.21
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5