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

• ChemBase编号: 314033
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c([nH]nc1COCc1ccccc1)CCN(C2)Cc1c2n(nc1)cccn2
• Canonical SMILES: c1ccc(cc1)COCc1n[nH]c2c1CN(CC2)Cc1cnn2c1nccc2
• InChI: InChI=1S/C21H22N6O/c1-2-5-16(6-3-1)14-28-15-20-18-13-26(10-7-19(18)24-25-20)12-17-11-23-27-9-4-8-22-21(17)27/h1-6,8-9,11H,7,10,12-15H2,(H,24,25)
• InChIKey: BIGGHMMBOBOCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(benzyloxy)methyl]-5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-[(benzyloxy)methyl]-5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-[(benzyloxy)methyl]-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: 13.312933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13380128
• LogD (pH = 7.4): 1.7311862
• Log P: 2.0359364
• 摩尔折射率: 119.5713 cm^3
• 极化性: 40.826775 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.53
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 6