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

• ChemBase编号: 416503
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C20H23N5OS/c1-14-22-23-18-11-12-20(24-25(14)18)27-13-19(26)21-17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-4,7-8,11-12,16-17H,5-6,9-10,13H2,1H3,(H,21,26)/t16-,17+/m0/s1
• InChIKey: FMBFCCDRXAJDFF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.919491
• LogD (pH = 7.4): 2.919688
• Log P: 2.9196906
• 摩尔折射率: 120.0348 cm^3
• 极化性: 41.14771 Å^3
• 极化表面积: 72.18 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.67
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5