2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 449078
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C21H21ClN4O3/c22-16-8-10-17(11-9-16)26-21(28)25(20(24-26)15-5-2-1-3-6-15)14-19(27)23-13-18-7-4-12-29-18/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,23,27)
• InChIKey: IEQDMTXXAQVGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.344356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.316977
• LogD (pH = 7.4): 3.316977
• Log P: 3.316977
• 摩尔折射率: 109.2701 cm^3
• 极化性: 41.87999 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.23
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6