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

• ChemBase编号: 643352
• 分子式: C16H15N5
• 平均质量: 277.3238
• 单一同位素质量: 277.13274551
• SMILES: c12nc([nH]c2cnn1C(C1CC1)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1[nH]c2c(n1)n(nc2)C(C1CC1)C
• InChI: InChI=1S/C16H15N5/c1-10(12-6-7-12)21-16-14(9-18-21)19-15(20-16)13-4-2-11(8-17)3-5-13/h2-5,9-10,12H,6-7H2,1H3,(H,19,20)
• InChIKey: YXONWUOTDKLSOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.281885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.748958
• LogD (pH = 7.4): 2.771073
• Log P: 2.7763956
• 摩尔折射率: 101.258 cm^3
• 极化性: 31.289946 Å^3

Provided by Chembridge

• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.25