N-methyl-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-[2-(oxan-2-yl)ethyl]acetamide

• ChemBase编号: 381439
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C16H23N5O2S/c1-12-17-18-14-6-7-15(19-21(12)14)24-11-16(22)20(2)9-8-13-5-3-4-10-23-13/h6-7,13H,3-5,8-11H2,1-2H3
• InChIKey: HISTZXJGODRKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-[2-(oxan-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-[2-(oxan-2-yl)ethyl]acetamide
• 别名: N-methyl-2-[(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.823069
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7682373
• LogD (pH = 7.4): 0.7684342
• Log P: 0.76843673
• 摩尔折射率: 107.0718 cm^3
• 极化性: 35.968315 Å^3
• 极化表面积: 72.62 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: 1.4
• LOG S: -3.09
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6