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

• ChemBase编号: 654180
• 分子式: C30H29FN6O2S
• 平均质量: 556.6536632
• 单一同位素质量: 556.20567342
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)NCc1n(c(nn1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)Cn2nc(c3ccccc3)c3c(c2=O)cccc3)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C30H29FN6O2S/c1-20(2)17-36-26(33-34-30(36)40-19-22-12-6-9-15-25(22)31)16-32-27(38)18-37-29(39)24-14-8-7-13-23(24)28(35-37)21-10-4-3-5-11-21/h3-15,20H,16-19H2,1-2H3,(H,32,38)
• InChIKey: MHNIYYREKOIJOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.193846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.1176662
• LogD (pH = 7.4): 5.117687
• Log P: 5.117694
• 摩尔折射率: 156.7311 cm^3
• 极化性: 58.28576 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -8.56
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 9