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

• ChemBase编号: 399303
• 分子式: C15H14N6O2S
• 平均质量: 342.37566
• 单一同位素质量: 342.08989472
• SMILES: c1(n(c(nn1)SCC(=O)O)c1cnccc1)c1cc(n[nH]1)C1CC1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccnc1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H14N6O2S/c22-13(23)8-24-15-20-19-14(21(15)10-2-1-5-16-7-10)12-6-11(17-18-12)9-3-4-9/h1-2,5-7,9H,3-4,8H2,(H,17,18)(H,22,23)
• InChIKey: OALBUPCJBIYTQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4509933
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4335911
• LogD (pH = 7.4): -1.9623163
• Log P: 0.09940085
• 摩尔折射率: 111.1873 cm^3
• 极化性: 34.730072 Å^3
• 极化表面积: 109.58 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: 2
• Log P: 0.58
• LOG S: -1.79
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6