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

• ChemBase编号: 565562
• 分子式: C22H20N8OS
• 平均质量: 444.5122
• 单一同位素质量: 444.1480783
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NCCCn1ncc2c1cccc2)c1cnccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(nn2)c1cccnc1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C22H20N8OS/c31-20(24-11-4-12-29-18-7-2-1-5-16(18)14-25-29)15-32-21-9-8-19-26-27-22(30(19)28-21)17-6-3-10-23-13-17/h1-3,5-10,13-14H,4,11-12,15H2,(H,24,31)
• InChIKey: JOHJZAYAYYRXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-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: 14.968371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6052891
• LogD (pH = 7.4): 1.6139827
• Log P: 1.6140949
• 摩尔折射率: 157.1435 cm^3
• 极化性: 48.273083 Å^3
• 极化表面积: 102.89 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: 8
• 质子供体: 1
• Log P: 2.0
• LOG S: -6.99
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 8