1-methyl-4-{5-[4-(trifluoromethyl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine

• ChemBase编号: 711318
• 分子式: C17H18F3N5
• 平均质量: 349.3535296
• 单一同位素质量: 349.15143026
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5/c1-24-8-6-13(7-9-24)25-16-14(10-21-25)22-15(23-16)11-2-4-12(5-3-11)17(18,19)20/h2-5,10,13H,6-9H2,1H3,(H,22,23)
• InChIKey: FAANDEQADLAZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[4-(trifluoromethyl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{5-[4-(trifluoromethyl)phenyl]-4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine
• 别名: 1-(1-methyl-4-piperidinyl)-5-[4-(trifluoromethyl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.476139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5897444
• LogD (pH = 7.4): 1.0353951
• Log P: 2.1879435
• 摩尔折射率: 110.6004 cm^3
• 极化性: 33.801025 Å^3
• 极化表面积: 49.74 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: 3.46
• LOG S: -3.7
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 2