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

• ChemBase编号: 379522
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1ccc(c2nnsc2)cc1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1ccc(cc1)c1csnn1
• InChI: InChI=1S/C18H19N7S/c1-24-8-6-14(7-9-24)25-18-15(10-19-25)20-17(21-18)13-4-2-12(3-5-13)16-11-26-23-22-16/h2-5,10-11,14H,6-9H2,1H3,(H,20,21)
• InChIKey: DZQYCONMYNPZJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.445027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84330654
• LogD (pH = 7.4): 0.77892727
• Log P: 1.9188316
• 摩尔折射率: 123.6889 cm^3
• 极化性: 40.702938 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.86
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3