5-(4-chlorophenoxy)-1,3-dimethyl-4-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazole

• ChemBase编号: 657207
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c12nc(c3c(n(nc3C)C)Oc3ccc(Cl)cc3)[nH]c1cnn2CCC
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1c(C)nn(c1Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H19ClN6O/c1-4-9-25-17-14(10-20-25)21-16(22-17)15-11(2)23-24(3)18(15)26-13-7-5-12(19)6-8-13/h5-8,10H,4,9H2,1-3H3,(H,21,22)
• InChIKey: ALYWIMMXCRUMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenoxy)-1,3-dimethyl-4-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazole
• IUPAC传统名: 5-(4-chlorophenoxy)-1,3-dimethyl-4-{1-propyl-4H-pyrazolo[3,4-d]imidazol-5-yl}pyrazole
• 别名: 5-[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]-1-propyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.402862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3488905
• LogD (pH = 7.4): 3.3193758
• Log P: 3.3553307
• 摩尔折射率: 132.242 cm^3
• 极化性: 39.036243 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.39
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5