1-ethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 746474
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1ccccc1)CCn1cncn1)C(C)C
• InChI: InChI=1S/C20H26N6O/c1-4-26-19(12-18(24-26)15(2)3)20(27)23-17(16-8-6-5-7-9-16)10-11-25-14-21-13-22-25/h5-9,12-15,17H,4,10-11H2,1-3H3,(H,23,27)
• InChIKey: SAYHBLUKADTQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.491346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.514069
• LogD (pH = 7.4): 2.514381
• Log P: 2.5143847
• 摩尔折射率: 128.6702 cm^3
• 极化性: 39.66208 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.59
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8