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

• ChemBase编号: 353234
• 分子式: C21H24N4S
• 平均质量: 364.50706
• 单一同位素质量: 364.17216779
• SMILES: c12c(n[nH]c1CCN(C2)C1CN(CC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: c1ccc(cc1)N1CCC(C1)N1CCc2c(C1)c(n[nH]2)Cc1cccs1
• InChI: InChI=1S/C21H24N4S/c1-2-5-16(6-3-1)24-10-8-17(14-24)25-11-9-20-19(15-25)21(23-22-20)13-18-7-4-12-26-18/h1-7,12,17H,8-11,13-15H2,(H,22,23)
• InChIKey: SLTHFRKHNIDFFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.599411
• LogD (pH = 7.4): 3.274803
• Log P: 3.6865728
• 摩尔折射率: 108.8731 cm^3
• 极化性: 40.753353 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.74
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4