N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 488970
• 分子式: C21H22FN5O2S
• 平均质量: 427.4950832
• 单一同位素质量: 427.14782419
• SMILES: n1(c(nnc1CCNC(=O)c1ncccc1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(CCNC(=O)c2ccccn2)nnc1SCC1CCCO1
• InChI: InChI=1S/C21H22FN5O2S/c22-16-7-1-2-9-18(16)27-19(10-12-24-20(28)17-8-3-4-11-23-17)25-26-21(27)30-14-15-6-5-13-29-15/h1-4,7-9,11,15H,5-6,10,12-14H2,(H,24,28)
• InChIKey: ZGFGJESFMJCABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}pyridine-2-carboxamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.578518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6671348
• LogD (pH = 7.4): 2.6671774
• Log P: 2.667178
• 摩尔折射率: 125.2143 cm^3
• 极化性: 43.687252 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -6.57
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8