4-phenyl-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 451170
• 分子式: C18H18N4
• 平均质量: 290.36232
• 单一同位素质量: 290.1531466
• SMILES: c12c(cnn1cccn2)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1=CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C18H18N4/c1-2-5-15(6-3-1)16-7-11-21(12-8-16)14-17-13-20-22-10-4-9-19-18(17)22/h1-7,9-10,13H,8,11-12,14H2
• InChIKey: AFHYOZHSZHATER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-phenyl-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,6-dihydro-2H-pyridine
• 别名: 3-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)methyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48275477
• LogD (pH = 7.4): 2.2123344
• Log P: 2.7546198
• 摩尔折射率: 99.7979 cm^3
• 极化性: 33.68019 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -1.87
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 3