2-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethan-1-ol

• ChemBase编号: 727929
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c2nn3c(c2)ncc(c3)CCO)nc(nn1c1ccccc1)C1CC1
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C19H18N6O/c26-9-8-13-11-20-17-10-16(22-24(17)12-13)19-21-18(14-6-7-14)23-25(19)15-4-2-1-3-5-15/h1-5,10-12,14,26H,6-9H2
• InChIKey: ZBNLTTRUHRBFCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.738126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.275387
• LogD (pH = 7.4): 3.27539
• Log P: 3.27539
• 摩尔折射率: 119.6335 cm^3
• 极化性: 37.803333 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: 2.74
• LOG S: -4.07
• 极化表面积: 81.13 Å^2
• 可自由旋转的化学键: 5