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

• ChemBase编号: 546870
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(c1cnc(nc1)CC)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C18H20N6O/c1-2-17-20-10-15(11-21-17)18(25)23-16(14-6-4-3-5-7-14)8-9-24-13-19-12-22-24/h3-7,10-13,16H,2,8-9H2,1H3,(H,23,25)
• InChIKey: PESRBZZDQYWBOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4578685
• LogD (pH = 7.4): 1.4581257
• Log P: 1.4581295
• 摩尔折射率: 107.2634 cm^3
• 极化性: 35.625576 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.68
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7