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

• ChemBase编号: 394249
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nc(n(n1)C)CC)NC(=O)c1cc(CN2CC(n3nccc3)C2)ccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)c1cccc(c1)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C19H23N7O/c1-3-17-21-19(23-24(17)2)22-18(27)15-7-4-6-14(10-15)11-25-12-16(13-25)26-9-5-8-20-26/h4-10,16H,3,11-13H2,1-2H3,(H,22,23,27)
• InChIKey: RNNQQFKXPDHNDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6281747
• LogD (pH = 7.4): 2.3440275
• Log P: 2.3680775
• 摩尔折射率: 127.9189 cm^3
• 极化性: 38.725037 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.962675

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.44
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6