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

• ChemBase编号: 401750
• 分子式: C20H22N4S
• 平均质量: 350.48048
• 单一同位素质量: 350.15651772
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(cs1)c1ccccc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1n[nH]c2c1CN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4S/c1-2-5-14(6-3-1)18-13-25-19(21-18)12-24-10-9-17-16(11-24)20(23-22-17)15-7-4-8-15/h1-3,5-6,13,15H,4,7-12H2,(H,22,23)
• InChIKey: ZDHKIPMQZAGSHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6208494
• LogD (pH = 7.4): 3.724778
• Log P: 3.7952578
• 摩尔折射率: 102.0895 cm^3
• 极化性: 40.104446 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4