2-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase编号: 718783
• 分子式: C16H16ClN5O2
• 平均质量: 345.78354
• 单一同位素质量: 345.09925246
• SMILES: n1(nc(c(c1C)Cl)C)CCn1nnc(c1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nnn(c1)CCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H16ClN5O2/c1-10-15(17)11(2)22(19-10)8-7-21-9-14(18-20-21)12-5-3-4-6-13(12)16(23)24/h3-6,9H,7-8H2,1-2H3,(H,23,24)
• InChIKey: FXOQWYIQACYPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
• IUPAC传统名: 2-{1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,2,3-triazol-4-yl}benzoic acid
• 别名: 2-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3739429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6886331
• LogD (pH = 7.4): -0.5514241
• Log P: 2.5558708
• 摩尔折射率: 112.8772 cm^3
• 极化性: 34.92078 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.87
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5