4-[5-(6-chloro-2-fluoro-3-methoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]-1-methylpiperidine

• ChemBase编号: 791956
• 分子式: C17H19ClFN5O
• 平均质量: 363.8170632
• 单一同位素质量: 363.12621615
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1c(c(ccc1Cl)OC)F
• Canonical SMILES: COc1ccc(c(c1F)c1[nH]c2c(n1)n(nc2)C1CCN(CC1)C)Cl
• InChI: InChI=1S/C17H19ClFN5O/c1-23-7-5-10(6-8-23)24-17-12(9-20-24)21-16(22-17)14-11(18)3-4-13(25-2)15(14)19/h3-4,9-10H,5-8H2,1-2H3,(H,21,22)
• InChIKey: MVDHBZSGXBHKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(6-chloro-2-fluoro-3-methoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[5-(6-chloro-2-fluoro-3-methoxyphenyl)-4H-pyrazolo[3,4-d]imidazol-1-yl]-1-methylpiperidine
• 别名: 5-(6-chloro-2-fluoro-3-methoxyphenyl)-1-(1-methyl-4-piperidinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.356462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8572477
• LogD (pH = 7.4): 0.72235817
• Log P: 1.5612186
• 摩尔折射率: 116.1111 cm^3
• 极化性: 36.90952 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: 2.93
• LOG S: -3.35
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3