2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-1-(4-phenylazepan-1-yl)ethan-1-one

• ChemBase编号: 458643
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C20H23N5OS/c1-15-21-22-18-9-10-19(23-25(15)18)27-14-20(26)24-12-5-8-17(11-13-24)16-6-3-2-4-7-16/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3
• InChIKey: AAOXBPXXCGRJOS-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)-1-(4-phenylazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-1-(4-phenylazepan-1-yl)ethanone
• 别名: 3-methyl-6-{[2-oxo-2-(4-phenyl-1-azepanyl)ethyl]thio}[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 18.789503
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5608778
• LogD (pH = 7.4): 2.5610747
• Log P: 2.561077
• 摩尔折射率: 120.7373 cm^3
• 极化性: 41.14792 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.76
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4