N-benzyl-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 452254
• 分子式: C20H22N6O2S
• 平均质量: 410.49268
• 单一同位素质量: 410.15249497
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CSc1ccc2n(n1)c(C)nn2)Cc1ccccc1
• InChI: InChI=1S/C20H22N6O2S/c1-14-22-23-17-8-10-19(24-26(14)17)29-13-20(28)25(11-15-5-3-2-4-6-15)12-16-7-9-18(27)21-16/h2-6,8,10,16H,7,9,11-13H2,1H3,(H,21,27)/t16-/m0/s1
• InChIKey: YAMLFPCCGGXLGB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: N-benzyl-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide
• 别名: N-benzyl-2-[(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.855622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8782258
• LogD (pH = 7.4): 0.8784226
• Log P: 0.87842524
• 摩尔折射率: 123.9224 cm^3
• 极化性: 42.38232 Å^3
• 极化表面积: 92.49 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.7
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 7