1-methyl-4-{5-[5-(oxolan-2-yl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine

• ChemBase编号: 423519
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1sc(cc1)C1OCCC1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H23N5OS/c1-22-8-6-12(7-9-22)23-18-13(11-19-23)20-17(21-18)16-5-4-15(25-16)14-3-2-10-24-14/h4-5,11-12,14H,2-3,6-10H2,1H3,(H,20,21)
• InChIKey: LFAIRISHQSAKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[5-(oxolan-2-yl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{5-[5-(oxolan-2-yl)thiophen-2-yl]-4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine
• 别名: 1-(1-methyl-4-piperidinyl)-5-[5-(tetrahydro-2-furanyl)-2-thienyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.388513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1953454
• LogD (pH = 7.4): 0.3866661
• Log P: 1.2435323
• 摩尔折射率: 120.079 cm^3
• 极化性: 38.818348 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.85
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3