2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylacetamide

• ChemBase编号: 396636
• 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(Cc1n[nH]c2c1CCC2)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H24N6O2/c1-14-23-26(20(28)25(14)11-15-7-4-3-5-8-15)13-19(27)24(2)12-18-16-9-6-10-17(16)21-22-18/h3-5,7-8H,6,9-13H2,1-2H3,(H,21,22)
• InChIKey: HGMBFCKNJMZDDQ-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-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylacetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylacetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.175889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6121564
• LogD (pH = 7.4): 1.6122664
• Log P: 1.6122679
• 摩尔折射率: 105.9623 cm^3
• 极化性: 39.67328 Å^3
• 极化表面积: 84.9 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: 0.03
• LOG S: -3.31
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 6