2-{2-[1-(cyclohex-3-en-1-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}acetamide

• ChemBase编号: 767212
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12nc([nH]c1cnn2CC1CC=CCC1)c1c(OCC(=O)N)cccc1
• Canonical SMILES: NC(=O)COc1ccccc1c1[nH]c2c(n1)n(nc2)CC1CCC=CC1
• InChI: InChI=1S/C19H21N5O2/c20-17(25)12-26-16-9-5-4-8-14(16)18-22-15-10-21-24(19(15)23-18)11-13-6-2-1-3-7-13/h1-2,4-5,8-10,13H,3,6-7,11-12H2,(H2,20,25)(H,22,23)
• InChIKey: AVFSOZCVNYSXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(cyclohex-3-en-1-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}acetamide
• IUPAC传统名: 2-{2-[1-(cyclohex-3-en-1-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}acetamide
• 别名: 2-{2-[1-(cyclohex-3-en-1-ylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 8.996145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9730182
• LogD (pH = 7.4): 1.9791533
• Log P: 1.9888783
• 摩尔折射率: 120.4072 cm^3
• 极化性: 38.463856 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.01
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6