3-(4-propylphenyl)-5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 749536
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2n(nc1)cccn2)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1cnn2c1nccc2
• InChI: InChI=1S/C22H24N6/c1-2-4-16-5-7-17(8-6-16)21-19-15-27(12-9-20(19)25-26-21)14-18-13-24-28-11-3-10-23-22(18)28/h3,5-8,10-11,13H,2,4,9,12,14-15H2,1H3,(H,25,26)
• InChIKey: AGJALUZMBLCQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-propylphenyl)-5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(4-propylphenyl)-5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(4-propylphenyl)-5-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.422419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8914171
• LogD (pH = 7.4): 3.487116
• Log P: 3.789849
• 摩尔折射率: 122.9212 cm^3
• 极化性: 43.289738 Å^3
• 极化表面积: 62.11 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: 4.38
• LOG S: -4.65
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5