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

• ChemBase编号: 538683
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12nc([nH]c1cnn2CC1CC1)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C19H23N5O/c1-2-15(12-23-6-8-25-9-7-23)10-16(3-1)18-21-17-11-20-24(19(17)22-18)13-14-4-5-14/h1-3,10-11,14H,4-9,12-13H2,(H,21,22)
• InChIKey: QCCOLRQKFDOQME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.312951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79367477
• LogD (pH = 7.4): 2.102934
• Log P: 2.2266207
• 摩尔折射率: 118.7348 cm^3
• 极化性: 38.309723 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.42
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5