5-[(3-fluorophenyl)methyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 513677
• 分子式: C19H18FN3
• 平均质量: 307.3647232
• 单一同位素质量: 307.14847581
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(F)ccc1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C19H18FN3/c20-16-8-4-5-14(11-16)12-23-10-9-18-17(13-23)19(22-21-18)15-6-2-1-3-7-15/h1-8,11H,9-10,12-13H2,(H,21,22)
• InChIKey: AFTZEGFCWDJKFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3-fluorobenzyl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.392959
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7570326
• LogD (pH = 7.4): 3.4338357
• Log P: 3.8502655
• 摩尔折射率: 91.1788 cm^3
• 极化性: 35.429348 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.22
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3