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

• ChemBase编号: 405190
• 分子式: C17H17N3S
• 平均质量: 295.40198
• 单一同位素质量: 295.11431856
• SMILES: c12c(n[nH]c1CCN(C2)Cc1sccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1cccs1
• InChI: InChI=1S/C17H17N3S/c1-2-5-13(6-3-1)17-15-12-20(9-8-16(15)18-19-17)11-14-7-4-10-21-14/h1-7,10H,8-9,11-12H2,(H,18,19)
• InChIKey: MLLGJILKHDOHRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392952
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.96438175
• LogD (pH = 7.4): 2.7384717
• Log P: 3.620445
• 摩尔折射率: 87.8523 cm^3
• 极化性: 34.440205 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: 3.87
• LOG S: -3.83
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3