N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)acetamide

• ChemBase编号: 318998
• 分子式: C16H15N7O2S
• 平均质量: 369.401
• 单一同位素质量: 369.10079376
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)CSc1ccc2n(n1)c(C)nn2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H15N7O2S/c1-10-17-18-14-5-6-15(19-23(10)14)26-9-16(24)22(2)8-11-3-4-12-13(7-11)21-25-20-12/h3-7H,8-9H2,1-2H3
• InChIKey: BQDOTPCFYCNGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)acetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)acetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-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: 18.776152
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9196157
• LogD (pH = 7.4): 0.91981256
• Log P: 0.9198151
• 摩尔折射率: 110.0401 cm^3
• 极化性: 37.18782 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.65
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 5