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

• ChemBase编号: 456086
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c12c([nH]nc1CCC)CCN(C2)Cc1nc(sc1)c1ccccc1
• Canonical SMILES: CCCc1n[nH]c2c1CN(CC2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4S/c1-2-6-17-16-12-23(10-9-18(16)22-21-17)11-15-13-24-19(20-15)14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3,(H,21,22)
• InChIKey: NPCIGUKCNTUUKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.776708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7353091
• LogD (pH = 7.4): 3.6714401
• Log P: 3.7159975
• 摩尔折射率: 109.8054 cm^3
• 极化性: 38.30911 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.18
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5