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

• ChemBase编号: 435856
• 分子式: C22H23N7OS2
• 平均质量: 465.59432
• 单一同位素质量: 465.14055039
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CCN(Cc2sccc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C22H23N7OS2/c30-21(28-10-3-9-27(11-12-28)15-18-5-2-13-31-18)16-32-20-7-6-19-24-25-22(29(19)26-20)17-4-1-8-23-14-17/h1-2,4-8,13-14H,3,9-12,15-16H2
• InChIKey: VBAQIHXWNILIDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.77626
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.02572789
• LogD (pH = 7.4): 1.658754
• Log P: 2.0737863
• 摩尔折射率: 150.2727 cm^3
• 极化性: 48.946053 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.46
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6