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

• ChemBase编号: 380800
• 分子式: C16H19ClN6
• 平均质量: 330.81526
• 单一同位素质量: 330.13597232
• SMILES: c12nc(c3c(n(nc3C)C)Cl)[nH]c1cnn2CC1CC=CCC1
• Canonical SMILES: Cc1nn(c(c1c1[nH]c2c(n1)n(nc2)CC1CCC=CC1)Cl)C
• InChI: InChI=1S/C16H19ClN6/c1-10-13(14(17)22(2)21-10)15-19-12-8-18-23(16(12)20-15)9-11-6-4-3-5-7-11/h3-4,8,11H,5-7,9H2,1-2H3,(H,19,20)
• InChIKey: VKQMBAKXYZVDLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.499719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3462586
• LogD (pH = 7.4): 2.324696
• Log P: 2.3537943
• 摩尔折射率: 124.338 cm^3
• 极化性: 35.15315 Å^3
• 极化表面积: 64.32 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: 3.47
• LOG S: -4.58
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3