{1-methyl-5-[(8-methylquinolin-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 654754
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1c2c(nccc2)c(cc1)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccc(c2c1cccn2)C)C
• InChI: InChI=1S/C19H22N4O/c1-13-5-6-14(15-4-3-8-20-19(13)15)10-23-9-7-18-16(11-23)17(12-24)21-22(18)2/h3-6,8,24H,7,9-12H2,1-2H3
• InChIKey: VLLUHANLXZMJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-5-[(8-methylquinolin-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-methyl-5-[(8-methylquinolin-5-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {1-methyl-5-[(8-methylquinolin-5-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: 14.01335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3688992
• LogD (pH = 7.4): 1.3282533
• Log P: 1.783362
• 摩尔折射率: 106.6704 cm^3
• 极化性: 37.42485 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.19
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3