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

• ChemBase编号: 716162
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(n(c(nn1)SCC(=O)O)c1cnccc1)C(n1nccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccnc1)C(n1cccn1)C
• InChI: InChI=1S/C14H14N6O2S/c1-10(19-7-3-6-16-19)13-17-18-14(23-9-12(21)22)20(13)11-4-2-5-15-8-11/h2-8,10H,9H2,1H3,(H,21,22)
• InChIKey: BGIINNLHPLDESW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3961415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8049873
• LogD (pH = 7.4): -2.3265374
• Log P: -0.28131866
• 摩尔折射率: 107.867 cm^3
• 极化性: 32.956944 Å^3
• 极化表面积: 98.72 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: -0.57
• LOG S: -2.04
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6