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

• ChemBase编号: 725246
• 分子式: C18H19ClN6
• 平均质量: 354.83666
• 单一同位素质量: 354.13597232
• SMILES: c12nc(c3c(nn(c3)CCC)C)[nH]c1cnn2Cc1cc(Cl)ccc1
• Canonical SMILES: CCCn1nc(c(c1)c1[nH]c2c(n1)n(nc2)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H19ClN6/c1-3-7-24-11-15(12(2)23-24)17-21-16-9-20-25(18(16)22-17)10-13-5-4-6-14(19)8-13/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,21,22)
• InChIKey: PKQVUWOENRNLHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.760416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4792316
• LogD (pH = 7.4): 3.473864
• Log P: 3.4902256
• 摩尔折射率: 131.3605 cm^3
• 极化性: 38.290695 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.47
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5