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

• ChemBase编号: 738261
• 分子式: C21H23N3S
• 平均质量: 349.49242
• 单一同位素质量: 349.16126875
• SMILES: c12c(n[nH]c1CCN(C2)C1CCSCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: S1CCC(CC1)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3S/c1-2-6-17-15(4-1)5-3-7-18(17)21-19-14-24(11-8-20(19)22-23-21)16-9-12-25-13-10-16/h1-7,16H,8-14H2,(H,22,23)
• InChIKey: YBLQPRNJRCZDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(naphthalen-1-yl)-5-(thian-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(naphthalen-1-yl)-5-(thian-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(1-naphthyl)-5-(tetrahydro-2H-thiopyran-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.311872
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2493701
• LogD (pH = 7.4): 3.022283
• Log P: 3.8252275
• 摩尔折射率: 107.2531 cm^3
• 极化性: 43.52217 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.98
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2