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

• ChemBase编号: 691143
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: c12nc([nH]c1cnn2CC1CC=CCC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1[nH]c2c(n1)n(nc2)CC1CCC=CC1
• InChI: InChI=1S/C18H17N5/c19-10-14-7-4-8-15(9-14)17-21-16-11-20-23(18(16)22-17)12-13-5-2-1-3-6-13/h1-2,4,7-9,11,13H,3,5-6,12H2,(H,21,22)
• InChIKey: GKSJSCYHSSUFAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.276994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3036485
• LogD (pH = 7.4): 3.3262196
• Log P: 3.331605
• 摩尔折射率: 111.7588 cm^3
• 极化性: 34.742943 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.2
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 3