4-{1-[(3-chlorophenyl)methyl]-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-ethyl-5-methyl-1H-pyrazole

• ChemBase编号: 731313
• 分子式: C18H19ClN6
• 平均质量: 354.83666
• 单一同位素质量: 354.13597232
• SMILES: c12c([nH]c(n1)c1c(n(nc1)CC)C)c(nn2Cc1cc(Cl)ccc1)C
• Canonical SMILES: CCn1ncc(c1C)c1[nH]c2c(n1)n(nc2C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN6/c1-4-24-12(3)15(9-20-24)17-21-16-11(2)23-25(18(16)22-17)10-13-6-5-7-14(19)8-13/h5-9H,4,10H2,1-3H3,(H,21,22)
• InChIKey: YUYRVFJIJKGCKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-chlorophenyl)methyl]-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-ethyl-5-methyl-1H-pyrazole
• IUPAC传统名: 4-{1-[(3-chlorophenyl)methyl]-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1-ethyl-5-methylpyrazole
• 别名: 1-(3-chlorobenzyl)-5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.721107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1545525
• LogD (pH = 7.4): 3.1493835
• Log P: 3.1672645
• 摩尔折射率: 131.9862 cm^3
• 极化性: 38.21087 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: 4.05
• LOG S: -5.25
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4