{1-methyl-5-[(3-methylquinoxalin-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 504264
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C18H21N5O/c1-12-16(20-15-6-4-3-5-14(15)19-12)10-23-8-7-18-13(9-23)17(11-24)21-22(18)2/h3-6,24H,7-11H2,1-2H3
• InChIKey: MTOFTOQKVPCIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-5-[(3-methylquinoxalin-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-methyl-5-[(3-methylquinoxalin-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {1-methyl-5-[(3-methylquinoxalin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.013347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1313682
• LogD (pH = 7.4): 0.6241106
• Log P: 0.6509607
• 摩尔折射率: 103.1696 cm^3
• 极化性: 36.52033 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -1.83
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3