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

• ChemBase编号: 427023
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1C)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C19H22N6OS/c1-14-5-3-4-6-16(14)23-9-11-24(12-10-23)19(26)13-27-18-8-7-17-21-20-15(2)25(17)22-18/h3-8H,9-13H2,1-2H3
• InChIKey: PKWANZRVMZKZBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.76346
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0910487
• LogD (pH = 7.4): 2.0969052
• Log P: 2.0969806
• 摩尔折射率: 120.9405 cm^3
• 极化性: 40.38003 Å^3
• 极化表面积: 66.63 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: 1.44
• LOG S: -4.35
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4