2-[5-(4-chloro-3-methyl-1H-pyrazol-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 829948
• 分子式: C9H10ClN5O2
• 平均质量: 255.661
• 单一同位素质量: 255.05230227
• SMILES: c1(c2c(c(n[nH]2)C)Cl)n(nc(n1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1[nH]nc(c1Cl)C)C
• InChI: InChI=1S/C9H10ClN5O2/c1-4-7(10)8(13-12-4)9-11-5(2)14-15(9)3-6(16)17/h3H2,1-2H3,(H,12,13)(H,16,17)
• InChIKey: MIYPUXCGZJOREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-chloro-3-methyl-1H-pyrazol-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(4-chloro-5-methyl-2H-pyrazol-3-yl)-3-methyl-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(4-chloro-3-methyl-1H-pyrazol-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3410609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4523996
• LogD (pH = 7.4): -2.7575247
• Log P: 0.5147069
• 摩尔折射率: 82.9073 cm^3
• 极化性: 23.129892 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -2.28
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3