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

• ChemBase编号: 433061
• 分子式: C24H24N6O2S
• 平均质量: 460.55136
• 单一同位素质量: 460.16814504
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCC1(c2ccccc2)CCOCC1)c1cnccc1
• Canonical SMILES: O=C(NCC1(CCOCC1)c1ccccc1)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C24H24N6O2S/c31-21(26-17-24(10-13-32-14-11-24)19-6-2-1-3-7-19)16-33-22-9-8-20-27-28-23(30(20)29-22)18-5-4-12-25-15-18/h1-9,12,15H,10-11,13-14,16-17H2,(H,26,31)
• InChIKey: MZFMFYLGYXLYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)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: 15.029901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.230476
• LogD (pH = 7.4): 2.239156
• Log P: 2.239268
• 摩尔折射率: 150.7446 cm^3
• 极化性: 49.451866 Å^3
• 极化表面积: 94.3 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: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.79
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 7