4-[5-(2-methoxy-3,5-dimethylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]-1-methylpiperidine

• ChemBase编号: 569848
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12nc(c3c(c(cc(c3)C)C)OC)[nH]c1cnn2C1CCN(CC1)C
• Canonical SMILES: COc1c(C)cc(cc1c1nc2c([nH]1)cnn2C1CCN(CC1)C)C
• InChI: InChI=1S/C19H25N5O/c1-12-9-13(2)17(25-4)15(10-12)18-21-16-11-20-24(19(16)22-18)14-5-7-23(3)8-6-14/h9-11,14H,5-8H2,1-4H3,(H,21,22)
• InChIKey: DLUPTPGHEJOCAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.288631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58510953
• LogD (pH = 7.4): 1.0227747
• Log P: 2.074883
• 摩尔折射率: 121.1723 cm^3
• 极化性: 38.87956 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: 2.85
• LOG S: -3.1
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3