2-{[4-(naphthalen-1-yl)-5-(piperidin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 678558
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(nnc1SCC(=O)O)C1CCNCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc2c1cccc2)C1CCNCC1
• InChI: InChI=1S/C19H20N4O2S/c24-17(25)12-26-19-22-21-18(14-8-10-20-11-9-14)23(19)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14,20H,8-12H2,(H,24,25)
• InChIKey: VRNWDPMSEQYKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(naphthalen-1-yl)-5-(piperidin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(naphthalen-1-yl)-5-(piperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-(1-naphthyl)-5-piperidin-4-yl-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8425922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.008064355
• LogD (pH = 7.4): -0.0013960509
• Log P: -8.8568626E-4
• 摩尔折射率: 114.0095 cm^3
• 极化性: 41.23343 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -3.57
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5