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

• ChemBase编号: 441251
• 分子式: C21H18ClN5OS
• 平均质量: 423.91852
• 单一同位素质量: 423.0920589
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C21H18ClN5OS/c1-14-24-25-18-11-12-20(26-27(14)18)29-13-19(28)23-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-12,21H,13H2,1H3,(H,23,28)
• InChIKey: CUQXVDAWGMUFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(phenyl)methyl]-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)acetamide
• IUPAC传统名: N-[(4-chlorophenyl)(phenyl)methyl]-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)acetamide
• 别名: N-[(4-chlorophenyl)(phenyl)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: 12.009508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7342017
• LogD (pH = 7.4): 3.7343893
• Log P: 3.7344012
• 摩尔折射率: 128.1542 cm^3
• 极化性: 44.12508 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 3.39
• LOG S: -6.45
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6