5-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3-methyl-1,2-benzoxazole

• ChemBase编号: 560989
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12c([nH]c(n1)c1cc3c(noc3cc1)C)c(nn2C1CCCC1)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1ccc2c(c1)c(C)no2)C1CCCC1
• InChI: InChI=1S/C18H19N5O/c1-10-14-9-12(7-8-15(14)24-22-10)17-19-16-11(2)21-23(18(16)20-17)13-5-3-4-6-13/h7-9,13H,3-6H2,1-2H3,(H,19,20)
• InChIKey: TYGGJAMQQKCJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3-methyl-1,2-benzoxazole
• IUPAC传统名: 5-{1-cyclopentyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-3-methyl-1,2-benzoxazole
• 别名: 5-(1-cyclopentyl-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)-3-methyl-1,2-benzisoxazole

理论计算性质

JChem

• Acid pKa: 9.157154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6952167
• LogD (pH = 7.4): 2.717036
• Log P: 2.7240126
• 摩尔折射率: 112.5415 cm^3
• 极化性: 36.490627 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.97
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 2