N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase编号: 719099
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(Cc1c(Cl)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)COc1ccc2n(n1)cnn2)Cc1ccccc1Cl
• InChI: InChI=1S/C17H16ClN5O2/c1-2-9-22(10-13-5-3-4-6-14(13)18)17(24)11-25-16-8-7-15-20-19-12-23(15)21-16/h2-8,12H,1,9-11H2
• InChIKey: BIABDAWUEICPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• 别名: N-allyl-N-(2-chlorobenzyl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.307467
• Log P: 2.3074677
• 摩尔折射率: 107.0468 cm^3
• 极化性: 35.71561 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.443548
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.307419

Provided by Chembridge

• Log P: 2.5
• LOG S: -3.95
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0