5-(3-methyl-1H-pyrazol-5-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 450238
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c1(c2n(ncn2)CCc2ccccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)c1ncnn1CCc1ccccc1
• InChI: InChI=1S/C14H15N5/c1-11-9-13(18-17-11)14-15-10-16-19(14)8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,17,18)
• InChIKey: RFICACVWTZTEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1H-pyrazol-5-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(5-methyl-2H-pyrazol-3-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-(3-methyl-1H-pyrazol-5-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.68161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1077023
• LogD (pH = 7.4): 2.1078203
• Log P: 2.108046
• 摩尔折射率: 96.7611 cm^3
• 极化性: 28.213999 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.87
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4