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

• ChemBase编号: 582909
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCc2c(C1)c(CO)nn2C
• InChI: InChI=1S/C19H23N5O2/c1-22-17-7-8-23(12-15(17)16(13-25)21-22)10-14-9-20-24(11-14)18-5-3-4-6-19(18)26-2/h3-6,9,11,25H,7-8,10,12-13H2,1-2H3
• InChIKey: GRXFHCMUFCHNDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.086118504
• LogD (pH = 7.4): 0.97729075
• Log P: 1.0404333
• 摩尔折射率: 112.5328 cm^3
• 极化性: 38.62316 Å^3
• 极化表面积: 68.34 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.36
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5