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

• ChemBase编号: 430961
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1(c(nnc1SCC(=O)O)Cn1nccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc2c1cccc2)Cn1cccn1
• InChI: InChI=1S/C18H15N5O2S/c24-17(25)12-26-18-21-20-16(11-22-10-4-9-19-22)23(18)15-8-3-6-13-5-1-2-7-14(13)15/h1-10H,11-12H2,(H,24,25)
• InChIKey: OUGDTSZMUPIZCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7768111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7324406
• LogD (pH = 7.4): -0.80867654
• Log P: 2.3491454
• 摩尔折射率: 121.9802 cm^3
• 极化性: 39.46213 Å^3
• 极化表面积: 85.83 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: 1.73
• LOG S: -2.94
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6