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

• ChemBase编号: 746132
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccccc1)c1cc(n[nH]1)C1CC1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H15N5O2S/c22-14(23)9-24-16-20-19-15(21(16)11-4-2-1-3-5-11)13-8-12(17-18-13)10-6-7-10/h1-5,8,10H,6-7,9H2,(H,17,18)(H,22,23)
• InChIKey: TUXMYXCQWKXTDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7360268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63696176
• LogD (pH = 7.4): -0.88335216
• Log P: 2.2871883
• 摩尔折射率: 113.3442 cm^3
• 极化性: 35.604343 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.02
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6