3-(2-fluorophenyl)-5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 429629
• 分子式: C17H16FN3S
• 平均质量: 313.3924432
• 单一同位素质量: 313.10489675
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cscc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1ccsc1
• InChI: InChI=1S/C17H16FN3S/c18-15-4-2-1-3-13(15)17-14-10-21(7-5-16(14)19-20-17)9-12-6-8-22-11-12/h1-4,6,8,11H,5,7,9-10H2,(H,19,20)
• InChIKey: LTGOFZJMJCLNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-(thiophen-3-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.069689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6506425
• LogD (pH = 7.4): 3.2832122
• Log P: 3.6307075
• 摩尔折射率: 88.2846 cm^3
• 极化性: 34.058964 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: 4.06
• LOG S: -4.09
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3