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

• ChemBase编号: 445618
• 分子式: C19H18N6OS2
• 平均质量: 410.51582
• 单一同位素质量: 410.09835123
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(CSc1ccc2n(n1)c(C)nn2)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N6OS2/c1-13-22-23-16-7-8-19(24-25(13)16)28-12-17(26)20-10-9-18-21-15(11-27-18)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,26)
• InChIKey: NBGFTZTVQVVPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.864704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3479285
• LogD (pH = 7.4): 2.348161
• Log P: 2.348164
• 摩尔折射率: 123.0656 cm^3
• 极化性: 43.234657 Å^3
• 极化表面积: 85.07 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: 2.22
• LOG S: -5.82
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 7