4-{5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1-ethyl-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 665273
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c2n(nc(c2)C)CCOCC)nc(nn1CC)c1ccc(C(=O)N)cc1
• Canonical SMILES: CCOCCn1nc(cc1c1nc(nn1CC)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C19H24N6O2/c1-4-24-19(16-12-13(3)22-25(16)10-11-27-5-2)21-18(23-24)15-8-6-14(7-9-15)17(20)26/h6-9,12H,4-5,10-11H2,1-3H3,(H2,20,26)
• InChIKey: IALPLPDBMXBBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1-ethyl-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{5-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-1-ethyl-1,2,4-triazol-3-yl}benzamide
• 别名: 4-{5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1-ethyl-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.905681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8568891
• LogD (pH = 7.4): 1.857093
• Log P: 1.8570956
• 摩尔折射率: 147.6397 cm^3
• 极化性: 39.78327 Å^3
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 8