N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 542713
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(C(c1ncncc1)C)C)CCc1ccccc1
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C20H24N6O2/c1-15(18-9-11-21-14-22-18)24(3)19(27)13-26-20(28)25(16(2)23-26)12-10-17-7-5-4-6-8-17/h4-9,11,14-15H,10,12-13H2,1-3H3
• InChIKey: PKMZLPTVILZLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• 别名: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(4-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.518801
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4701976
• LogD (pH = 7.4): 1.4702195
• Log P: 1.4702197
• 摩尔折射率: 105.2754 cm^3
• 极化性: 40.112244 Å^3
• 极化表面积: 82.0 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: 0
• Log P: -0.98
• LOG S: -2.45
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 7