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

• ChemBase编号: 635324
• 分子式: C21H21F3N4O2S
• 平均质量: 450.4772496
• 单一同位素质量: 450.13373159
• SMILES: n1(c(nnc1CNC(=O)CC)SCCOc1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCC(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCCOc1ccccc1
• InChI: InChI=1S/C21H21F3N4O2S/c1-2-19(29)25-14-18-26-27-20(31-12-11-30-17-9-4-3-5-10-17)28(18)16-8-6-7-15(13-16)21(22,23)24/h3-10,13H,2,11-12,14H2,1H3,(H,25,29)
• InChIKey: ZMRJGANZRUQKDC-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)propanamide
• IUPAC传统名: N-({5-[(2-phenoxyethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)propanamide
• 别名: N-({5-[(2-phenoxyethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.724499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.068941
• LogD (pH = 7.4): 4.0689373
• Log P: 4.068956
• 摩尔折射率: 125.055 cm^3
• 极化性: 43.16258 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.8
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8