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

• ChemBase编号: 561688
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccc(cc1F)OC)CC
• InChI: InChI=1S/C17H22FN3O2/c1-3-21-17-6-7-20(10-14(17)16(11-22)19-21)9-12-4-5-13(23-2)8-15(12)18/h4-5,8,22H,3,6-7,9-11H2,1-2H3
• InChIKey: NOHJYNMJYVXURM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68965536
• LogD (pH = 7.4): 1.4285345
• Log P: 1.4541247
• 摩尔折射率: 99.1361 cm^3
• 极化性: 33.063328 Å^3
• 极化表面积: 50.52 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: 0.98
• LOG S: -1.36
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5