N-{4-[1-(cyclohex-3-en-1-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}acetamide

• ChemBase编号: 739877
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12nc([nH]c1cnn2CC1CC=CCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1[nH]c2c(n1)n(nc2)CC1CCC=CC1
• InChI: InChI=1S/C19H21N5O/c1-13(25)21-16-9-7-15(8-10-16)18-22-17-11-20-24(19(17)23-18)12-14-5-3-2-4-6-14/h2-3,7-11,14H,4-6,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: KCAKTGKMWOGRBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.33886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6813457
• LogD (pH = 7.4): 2.7084427
• Log P: 2.7132192
• 摩尔折射率: 120.9002 cm^3
• 极化性: 37.77578 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.87
• LOG S: -4.95
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4