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

• ChemBase编号: 448763
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(c1c(nn(c1C)C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H26N6O2/c1-13(19-14(2)22-24(5)15(19)3)21-18(27)12-26-20(28)25(16(4)23-26)11-17-9-7-6-8-10-17/h6-10,13H,11-12H2,1-5H3,(H,21,27)
• InChIKey: NHWVXFWDMCVHBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.404529
• LogD (pH = 7.4): 1.406498
• Log P: 1.4065232
• 摩尔折射率: 118.0511 cm^3
• 极化性: 40.312996 Å^3
• 极化表面积: 82.83 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: -0.26
• LOG S: -3.08
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 6