2-(4-benzyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 427453
• 分子式: C31H31ClN6O2S
• 平均质量: 587.13484
• 单一同位素质量: 586.19177294
• SMILES: n1(c(nnc1CNC(=O)Cn1nc(c2c(c1=O)cccc2)Cc1ccccc1)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)Cn2nc(Cc3ccccc3)c3c(c2=O)cccc3)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C31H31ClN6O2S/c1-21(2)18-37-28(34-35-31(37)41-20-23-12-6-9-15-26(23)32)17-33-29(39)19-38-30(40)25-14-8-7-13-24(25)27(36-38)16-22-10-4-3-5-11-22/h3-15,21H,16-20H2,1-2H3,(H,33,39)
• InChIKey: JJASCEGSKPUQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-benzyl-1-oxophthalazin-2-yl)-N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(4-benzyl-1-oxo-2(1H)-phthalazinyl)-N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.261065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.5116434
• LogD (pH = 7.4): 5.5116653
• Log P: 5.511671
• 摩尔折射率: 165.8687 cm^3
• 极化性: 62.345287 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -8.98
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 10