5-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 404641
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(c3c(ccc(c3)C)C)n[nH]c2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCC1c1[nH]nc(n1)C)C
• InChI: InChI=1S/C19H24N6/c1-12-6-7-13(2)16(9-12)18-15(10-20-23-18)11-25-8-4-5-17(25)19-21-14(3)22-24-19/h6-7,9-10,17H,4-5,8,11H2,1-3H3,(H,20,23)(H,21,22,24)
• InChIKey: XNASSIXRJFWUJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-5-methyl-2H-1,2,4-triazole
• 别名: 5-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.371417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5020607
• LogD (pH = 7.4): 3.7214754
• Log P: 3.691838
• 摩尔折射率: 101.8465 cm^3
• 极化性: 38.91062 Å^3
• 极化表面积: 73.49 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.43
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4