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

• ChemBase编号: 416514
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C18H18FN5OS/c1-12-20-21-16-6-7-17(22-24(12)16)26-11-18(25)23-9-8-14(10-23)13-2-4-15(19)5-3-13/h2-7,14H,8-11H2,1H3
• InChIKey: ZEUNLOGHRKOEIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.783314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8923961
• LogD (pH = 7.4): 1.892593
• Log P: 1.8925955
• 摩尔折射率: 111.6747 cm^3
• 极化性: 37.166668 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -4.58
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4