2-(3-{3-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol

• ChemBase编号: 648851
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2n(nc(n2)C)Cc2c(C)cccc2)c2n(nc1)cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2c1nc(nn1Cc1ccccc1C)C
• InChI: InChI=1S/C19H20N6O/c1-13-5-3-4-6-16(13)12-25-19(22-14(2)23-25)17-10-21-24-11-15(7-8-26)9-20-18(17)24/h3-6,9-11,26H,7-8,12H2,1-2H3
• InChIKey: UDOQFHFWWYJWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{5-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• 别名: 2-{3-[3-methyl-1-(2-methylbenzyl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.728996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7471318
• LogD (pH = 7.4): 2.7471514
• Log P: 2.7471516
• 摩尔折射率: 132.8018 cm^3
• 极化性: 37.700623 Å^3
• 极化表面积: 81.13 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: 0.54
• LOG S: -2.2
• 极化表面积: 81.13 Å^2
• 可自由旋转的化学键: 5