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

• ChemBase编号: 788642
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c12c(n[nH]c1CCN(C2)C1CCSCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C1CCSCC1
• InChI: InChI=1S/C18H23N3OS/c1-22-15-4-2-3-13(11-15)18-16-12-21(8-5-17(16)19-20-18)14-6-9-23-10-7-14/h2-4,11,14H,5-10,12H2,1H3,(H,19,20)
• InChIKey: BHQDMYMEJIDNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-5-(thian-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3-methoxyphenyl)-5-(thian-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3-methoxyphenyl)-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: 14.348915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08071759
• LogD (pH = 7.4): 1.85442
• Log P: 2.6780794
• 摩尔折射率: 97.2661 cm^3
• 极化性: 38.406357 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.92
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2