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

• ChemBase编号: 778862
• 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)Cc1sccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cccs1
• InChI: InChI=1S/C17H16FN3S/c18-13-4-1-3-12(9-13)17-15-11-21(7-6-16(15)19-20-17)10-14-5-2-8-22-14/h1-5,8-9H,6-7,10-11H2,(H,19,20)
• InChIKey: RVYDDUOXHMGBQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.334179
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2454135
• LogD (pH = 7.4): 3.0146081
• Log P: 3.7631469
• 摩尔折射率: 88.0687 cm^3
• 极化性: 34.05563 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: -4.2
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3