2-(2H-1,3-benzodioxol-5-yl)-N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]acetamide

• ChemBase编号: 512768
• 分子式: C27H25FN4O3S
• 平均质量: 504.5758032
• 单一同位素质量: 504.1631399
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)Cc1cc2c(OCO2)cc1)Cc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H25FN4O3S/c1-32-26(30-31-27(32)36-16-20-9-5-6-10-21(20)28)22(13-18-7-3-2-4-8-18)29-25(33)15-19-11-12-23-24(14-19)35-17-34-23/h2-12,14,22H,13,15-17H2,1H3,(H,29,33)
• InChIKey: SLCOBJHCSLJGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.925582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8942847
• LogD (pH = 7.4): 4.894298
• Log P: 4.89431
• 摩尔折射率: 138.082 cm^3
• 极化性: 52.42215 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.7
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9