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

• ChemBase编号: 328768
• 分子式: C24H23N7O2S
• 平均质量: 473.55012
• 单一同位素质量: 473.16339401
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccccc1)c1cnccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C24H23N7O2S/c32-21-10-8-19(26-21)15-30(14-17-5-2-1-3-6-17)23(33)16-34-22-11-9-20-27-28-24(31(20)29-22)18-7-4-12-25-13-18/h1-7,9,11-13,19H,8,10,14-16H2,(H,26,32)/t19-/m0/s1
• InChIKey: SMGNEAWDDWPKPG-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.988691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5536661
• LogD (pH = 7.4): 1.5623462
• Log P: 1.5624583
• 摩尔折射率: 152.4264 cm^3
• 极化性: 49.97388 Å^3
• 极化表面积: 105.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.42
• 极化表面积: 105.38 Å^2
• 可自由旋转的化学键: 8