4-chloro-1-methyl-3-[1-(pentan-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 753809
• 分子式: C13H17ClN6
• 平均质量: 292.76728
• 单一同位素质量: 292.12032225
• SMILES: c12nc(c3c(cn(n3)C)Cl)[nH]c1cnn2C(CC)CC
• Canonical SMILES: CCC(n1ncc2c1nc([nH]2)c1nn(cc1Cl)C)CC
• InChI: InChI=1S/C13H17ClN6/c1-4-8(5-2)20-13-10(6-15-20)16-12(17-13)11-9(14)7-19(3)18-11/h6-8H,4-5H2,1-3H3,(H,16,17)
• InChIKey: RSSNQVSFYBVBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-[1-(pentan-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• IUPAC传统名: 4-chloro-1-methyl-3-[1-(pentan-3-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyrazole
• 别名: 5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-1-(1-ethylpropyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.736296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9557993
• LogD (pH = 7.4): 2.8185246
• Log P: 2.95933
• 摩尔折射率: 110.7272 cm^3
• 极化性: 30.683186 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 3.44
• LOG S: -4.28
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4