2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase编号: 588802
• 分子式: C15H16FN5OS
• 平均质量: 333.3838432
• 单一同位素质量: 333.10595938
• SMILES: n1c(n[nH]c1SCC(=O)N1CC=C(c2ccc(cc2)F)CC1)N
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C15H16FN5OS/c16-12-3-1-10(2-4-12)11-5-7-21(8-6-11)13(22)9-23-15-18-14(17)19-20-15/h1-5H,6-9H2,(H3,17,18,19,20)
• InChIKey: LYKIBWIHGUOZRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• 别名: 5-({2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}thio)-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.448832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8632178
• LogD (pH = 7.4): 1.8632106
• Log P: 1.8632487
• 摩尔折射率: 91.3439 cm^3
• 极化性: 32.9667 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.96
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4