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

• ChemBase编号: 692820
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(c2cn(nc2)Cc2ccc(cc2)OC)[nH]nc1C1CC1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C16H17N5O/c1-22-14-6-2-11(3-7-14)9-21-10-13(8-17-21)16-18-15(19-20-16)12-4-5-12/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,18,19,20)
• InChIKey: PAVUGOZRPAPFKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7449665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7883048
• LogD (pH = 7.4): 2.769949
• Log P: 2.7885928
• 摩尔折射率: 106.0239 cm^3
• 极化性: 31.925095 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.71
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5