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

• ChemBase编号: 630947
• 分子式: C23H21FN6OS2
• 平均质量: 480.5808432
• 单一同位素质量: 480.12022954
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CCC(Sc2ccc(F)cc2)CC1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)SC1CCN(CC1)C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C23H21FN6OS2/c24-17-3-5-18(6-4-17)33-19-9-12-29(13-10-19)22(31)15-32-21-8-7-20-26-27-23(30(20)28-21)16-2-1-11-25-14-16/h1-8,11,14,19H,9-10,12-13,15H2
• InChIKey: KMRFIKMUPCOSFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.788921
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.893806
• LogD (pH = 7.4): 2.9024858
• Log P: 2.902598
• 摩尔折射率: 152.4494 cm^3
• 极化性: 49.631428 Å^3
• 极化表面积: 76.28 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: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -6.44
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 6