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

• ChemBase编号: 389753
• 分子式: C22H21N5O2S
• 平均质量: 419.49944
• 单一同位素质量: 419.14159594
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C22H21N5O2S/c1-16-23-24-20-12-13-21(25-27(16)20)30-15-22(28)26(2)14-17-8-10-19(11-9-17)29-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3
• InChIKey: XWGFNTRISBBXRR-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-[(4-phenoxyphenyl)methyl]acetamide
• IUPAC传统名: N-methyl-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-N-[(4-phenoxyphenyl)methyl]acetamide
• 别名: N-methyl-2-[(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]-N-(4-phenoxybenzyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.13

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.776165
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0698802
• LogD (pH = 7.4): 3.0700772
• Log P: 3.0700796
• 摩尔折射率: 130.2041 cm^3
• 极化性: 44.83506 Å^3
• 极化表面积: 72.62 Å^2