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

• ChemBase编号: 841290
• 分子式: C27H27FN4O3S
• 平均质量: 506.5916832
• 单一同位素质量: 506.17878996
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)c1cc(c(cc1)OC)OC)Cc1ccccc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C27H27FN4O3S/c1-32-25(30-31-27(32)36-17-20-11-7-8-12-21(20)28)22(15-18-9-5-4-6-10-18)29-26(33)19-13-14-23(34-2)24(16-19)35-3/h4-14,16,22H,15,17H2,1-3H3,(H,29,33)
• InChIKey: HTSMGADUTRCKMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9755435
• LogD (pH = 7.4): 4.9755683
• Log P: 4.9755683
• 摩尔折射率: 141.1901 cm^3
• 极化性: 52.935562 Å^3
• 极化表面积: 78.27 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: 3.46
• LOG S: -7.26
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8