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

• ChemBase编号: 408228
• 分子式: C12H15N5O2S
• 平均质量: 293.3448
• 单一同位素质量: 293.09464575
• SMILES: n1(c(c2cn(nc2)CC)nnc1SCC(=O)O)C1CC1
• Canonical SMILES: CCn1ncc(c1)c1nnc(n1C1CC1)SCC(=O)O
• InChI: InChI=1S/C12H15N5O2S/c1-2-16-6-8(5-13-16)11-14-15-12(20-7-10(18)19)17(11)9-3-4-9/h5-6,9H,2-4,7H2,1H3,(H,18,19)
• InChIKey: YRCKHESQGNHEKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5782864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0488883
• LogD (pH = 7.4): -2.479999
• Log P: 0.87211955
• 摩尔折射率: 98.5549 cm^3
• 极化性: 28.998383 Å^3
• 极化表面积: 85.83 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: 1
• Log P: 0.1
• LOG S: -2.34
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6