N-(4-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)acetamide

• ChemBase编号: 610020
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c([nH]c(n1)c1ccc(NC(=O)C)cc1)c(nn2C1CCCC1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1[nH]c2c(n1)n(nc2C)C1CCCC1
• InChI: InChI=1S/C18H21N5O/c1-11-16-18(23(22-11)15-5-3-4-6-15)21-17(20-16)13-7-9-14(10-8-13)19-12(2)24/h7-10,15H,3-6H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: IIMCWYWZSXJSJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.211353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4146352
• LogD (pH = 7.4): 2.4406729
• Log P: 2.4469295
• 摩尔折射率: 115.0433 cm^3
• 极化性: 36.09092 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.5
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3