1-[2-(2-methoxyphenyl)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: 356218
• 分子式: C23H22N6O2S
• 平均质量: 446.52478
• 单一同位素质量: 446.15249497
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1C(c2c(OC)cccc2)CCC1)c1cnccc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C23H22N6O2S/c1-31-19-9-3-2-7-17(19)18-8-5-13-28(18)22(30)15-32-21-11-10-20-25-26-23(29(20)27-21)16-6-4-12-24-14-16/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3
• InChIKey: KTWGDNZZLSGHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)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-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• 别名: 6-({2-[2-(2-methoxyphenyl)-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: 18.706573
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5529265
• LogD (pH = 7.4): 2.5616066
• Log P: 2.5617187
• 摩尔折射率: 146.1417 cm^3
• 极化性: 47.593334 Å^3
• 极化表面积: 85.51 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: 2.13
• LOG S: -5.76
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5