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

• ChemBase编号: 409600
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)CSc1ccc2n(n1)c(C)nn2)C
• InChI: InChI=1S/C13H19N5OS/c1-4-5-8-17(3)13(19)9-20-12-7-6-11-15-14-10(2)18(11)16-12/h6-7H,4-5,8-9H2,1-3H3
• InChIKey: ZAIZTSJKSCNOGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.824022
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1690189
• LogD (pH = 7.4): 1.1692158
• Log P: 1.1692183
• 摩尔折射率: 93.2243 cm^3
• 极化性: 30.463589 Å^3
• 极化表面积: 63.39 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: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.79
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4