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

• ChemBase编号: 669969
• 分子式: C20H16N4O2S
• 平均质量: 376.43164
• 单一同位素质量: 376.09939677
• SMILES: n1(c(nnc1SCC(=O)O)Cc1cnccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C20H16N4O2S/c25-19(26)13-27-20-23-22-18(11-14-5-4-10-21-12-14)24(20)17-9-3-7-15-6-1-2-8-16(15)17/h1-10,12H,11,13H2,(H,25,26)
• InChIKey: ZXEAZHCRHANNPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8238833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.530348
• LogD (pH = 7.4): -0.036581922
• Log P: 1.7909362
• 摩尔折射率: 116.1429 cm^3
• 极化性: 41.764374 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -3.68
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6