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

• ChemBase编号: 447751
• 分子式: C14H15ClFN3O
• 平均质量: 295.7398032
• 单一同位素质量: 295.08876802
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H15ClFN3O/c15-12-5-10(16)2-1-9(12)6-19-4-3-13-11(7-19)14(8-20)18-17-13/h1-2,5,20H,3-4,6-8H2,(H,17,18)
• InChIKey: IDPLHYGSBCVGDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2110536
• LogD (pH = 7.4): 1.7227154
• Log P: 1.7353566
• 摩尔折射率: 77.5131 cm^3
• 极化性: 28.85562 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.02
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3