3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 505472
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1c(nn(c1CCc1c[nH]nc1)Cc1ccc(cc1)CC)C1CC1
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1CCc1c[nH]nc1)C1CC1
• InChI: InChI=1S/C19H23N5/c1-2-14-3-5-15(6-4-14)13-24-18(10-7-16-11-20-21-12-16)22-19(23-24)17-8-9-17/h3-6,11-12,17H,2,7-10,13H2,1H3,(H,20,21)
• InChIKey: QMXUKDWHQQQHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(4-ethylbenzyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.524015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.287146
• LogD (pH = 7.4): 4.2877326
• Log P: 4.28774
• 摩尔折射率: 107.8649 cm^3
• 极化性: 35.855717 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7