3-chloro-4-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenol

• ChemBase编号: 393774
• 分子式: C15H15ClN4O
• 平均质量: 302.7588
• 单一同位素质量: 302.0934388
• SMILES: c12nc([nH]c2cnn1C(C1CC1)C)c1c(cc(cc1)O)Cl
• Canonical SMILES: Oc1ccc(c(c1)Cl)c1[nH]c2c(n1)n(nc2)C(C1CC1)C
• InChI: InChI=1S/C15H15ClN4O/c1-8(9-2-3-9)20-15-13(7-17-20)18-14(19-15)11-5-4-10(21)6-12(11)16/h4-9,21H,2-3H2,1H3,(H,18,19)
• InChIKey: MSMNAPWAAPTDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenol
• IUPAC传统名: 3-chloro-4-[1-(1-cyclopropylethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenol
• 别名: 3-chloro-4-[1-(1-cyclopropylethyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 8.431959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.200586
• LogD (pH = 7.4): 3.1826572
• Log P: 3.2207787
• 摩尔折射率: 102.3221 cm^3
• 极化性: 31.938091 Å^3
• 极化表面积: 66.73 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: 3
• 质子供体: 2
• Log P: 3.96
• LOG S: -4.21
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3