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

• ChemBase编号: 530182
• 分子式: C22H19FN6OS
• 平均质量: 434.4892632
• 单一同位素质量: 434.13250848
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CC(c2c(F)cccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C22H19FN6OS/c23-18-6-2-1-5-17(18)16-9-11-28(13-16)21(30)14-31-20-8-7-19-25-26-22(29(19)27-20)15-4-3-10-24-12-15/h1-8,10,12,16H,9,11,13-14H2
• InChIKey: UYAQHUIZUPCMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)pyrrolidin-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-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• 别名: 6-({2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}thio)-3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 18.783297
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5678365
• LogD (pH = 7.4): 2.5765166
• Log P: 2.5766287
• 摩尔折射率: 140.1787 cm^3
• 极化性: 44.74491 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: 2.35
• LOG S: -5.71
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5