2-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-thiazole

• ChemBase编号: 623211
• 分子式: C20H18N4S
• 平均质量: 346.44872
• 单一同位素质量: 346.1252176
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nccs1)c1c2c(ccc1)cccc2
• Canonical SMILES: c1csc(n1)CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H18N4S/c1-2-6-15-14(4-1)5-3-7-16(15)20-17-12-24(10-8-18(17)22-23-20)13-19-21-9-11-25-19/h1-7,9,11H,8,10,12-13H2,(H,22,23)
• InChIKey: KYROUOSLIUCDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-{[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-thiazole
• 别名: 3-(1-naphthyl)-5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.311833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1295547
• LogD (pH = 7.4): 3.3356955
• Log P: 3.4289994
• 摩尔折射率: 101.948 cm^3
• 极化性: 41.11096 Å^3
• 极化表面积: 44.81 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: 3.74
• LOG S: -4.25
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3