N-({5-[(2-phenoxyethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 646663
• 分子式: C24H20F3N5O2S
• 平均质量: 499.5081096
• 单一同位素质量: 499.12898057
• SMILES: n1(c(nnc1CNC(=O)c1ccncc1)SCCOc1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccncc1)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCCOc1ccccc1
• InChI: InChI=1S/C24H20F3N5O2S/c25-24(26,27)18-5-4-6-19(15-18)32-21(16-29-22(33)17-9-11-28-12-10-17)30-31-23(32)35-14-13-34-20-7-2-1-3-8-20/h1-12,15H,13-14,16H2,(H,29,33)
• InChIKey: GXIUDTSZYNXHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-phenoxyethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-({5-[(2-phenoxyethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-({5-[(2-phenoxyethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.972832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0018444
• LogD (pH = 7.4): 4.004883
• Log P: 4.004922
• 摩尔折射率: 138.9417 cm^3
• 极化性: 47.953465 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.79
• LOG S: -7.9
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9