2-[1-(cyclohex-3-en-1-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine

• ChemBase编号: 550169
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c12nc([nH]c1cnn2CC1CC=CCC1)c1ncccc1
• Canonical SMILES: C1=CCC(CC1)Cn1ncc2c1nc([nH]2)c1ccccn1
• InChI: InChI=1S/C16H17N5/c1-2-6-12(7-3-1)11-21-16-14(10-18-21)19-15(20-16)13-8-4-5-9-17-13/h1-2,4-5,8-10,12H,3,6-7,11H2,(H,19,20)
• InChIKey: IWUDOTKJYNFXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohex-3-en-1-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• IUPAC传统名: 2-[1-(cyclohex-3-en-1-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• 别名: 1-(3-cyclohexen-1-ylmethyl)-5-(2-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.31184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6430457
• LogD (pH = 7.4): 2.599968
• Log P: 2.6436868
• 摩尔折射率: 103.5083 cm^3
• 极化性: 32.02121 Å^3
• 极化表面积: 59.39 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: 3.46
• LOG S: -4.2
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3