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

• ChemBase编号: 515582
• 分子式: C15H13N5O2S
• 平均质量: 327.36102
• 单一同位素质量: 327.07899568
• SMILES: n1(c(nnc1SCC(=O)O)Cc1ccncc1)c1cnccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C15H13N5O2S/c21-14(22)10-23-15-19-18-13(8-11-3-6-16-7-4-11)20(15)12-2-1-5-17-9-12/h1-7,9H,8,10H2,(H,21,22)
• InChIKey: FWKCQPPWIRMZME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3504841
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.802092
• LogD (pH = 7.4): -2.308066
• Log P: -0.61758816
• 摩尔折射率: 97.5358 cm^3
• 极化性: 33.38136 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -0.99
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 6