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

• ChemBase编号: 374377
• 分子式: C24H24N6OS
• 平均质量: 444.55196
• 单一同位素质量: 444.17323042
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CCC(c2ccccc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C24H24N6OS/c31-23(29-14-5-9-19(12-15-29)18-6-2-1-3-7-18)17-32-22-11-10-21-26-27-24(30(21)28-22)20-8-4-13-25-16-20/h1-4,6-8,10-11,13,16,19H,5,9,12,14-15,17H2
• InChIKey: YSTLRBHYAJLRBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylazepan-1-yl)-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-(4-phenylazepan-1-yl)-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• 别名: 6-{[2-oxo-2-(4-phenyl-1-azepanyl)ethyl]thio}-3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 18.789503
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.236318
• LogD (pH = 7.4): 3.2449982
• Log P: 3.2451103
• 摩尔折射率: 149.2413 cm^3
• 极化性: 48.759346 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.5
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5