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

• ChemBase编号: 678737
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: n1c(nn(c1CCc1nccnc1)CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCc1cnccn1)C1CC1
• InChI: InChI=1S/C13H15N5O2/c19-12(20)8-18-11(16-13(17-18)9-1-2-9)4-3-10-7-14-5-6-15-10/h5-7,9H,1-4,8H2,(H,19,20)
• InChIKey: MEXNOYZXGPUXPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2910097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.996327
• LogD (pH = 7.4): -3.1797247
• Log P: -0.042664014
• 摩尔折射率: 81.2697 cm^3
• 极化性: 26.578833 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: -1.05
• LOG S: -1.21
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 6