3-(4-phenylphenyl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 821003
• 分子式: C22H23N3S
• 平均质量: 361.50312
• 单一同位素质量: 361.16126875
• SMILES: c12c(n[nH]c1CCN(C2)C1CCSC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: C1SCC(C1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N3S/c1-2-4-16(5-3-1)17-6-8-18(9-7-17)22-20-14-25(19-11-13-26-15-19)12-10-21(20)23-24-22/h1-9,19H,10-15H2,(H,23,24)
• InChIKey: UPFVSNIYMCQBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-phenylphenyl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(4-phenylphenyl)-5-(thiolan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(4-biphenylyl)-5-(tetrahydro-3-thienyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.390966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8226734
• LogD (pH = 7.4): 3.5841973
• Log P: 4.267109
• 摩尔折射率: 111.2277 cm^3
• 极化性: 45.136448 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: 4.36
• LOG S: -4.55
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3