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

• ChemBase编号: 358248
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(nc([nH]2)c2cc(CN3CCOCC3)ccc2)n(nc1C1CC1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1cccc(c1)CN1CCOCC1)C1CC1
• InChI: InChI=1S/C19H23N5O/c1-23-19-17(16(22-23)14-5-6-14)20-18(21-19)15-4-2-3-13(11-15)12-24-7-9-25-10-8-24/h2-4,11,14H,5-10,12H2,1H3,(H,20,21)
• InChIKey: WPWGJBLFHKDLEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.137491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92292476
• LogD (pH = 7.4): 2.231213
• Log P: 2.35721
• 摩尔折射率: 118.7835 cm^3
• 极化性: 38.228218 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.2
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4