2-{2-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}acetamide

• ChemBase编号: 851070
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c([nH]c(n2)c2c(OCC(=O)N)cccc2)c(nn1C(C1CC1)C)C
• Canonical SMILES: NC(=O)COc1ccccc1c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C18H21N5O2/c1-10-16-18(23(22-10)11(2)12-7-8-12)21-17(20-16)13-5-3-4-6-14(13)25-9-15(19)24/h3-6,11-12H,7-9H2,1-2H3,(H2,19,24)(H,20,21)
• InChIKey: YJGGAWHEKOOHFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.868712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5489205
• LogD (pH = 7.4): 1.5521243
• Log P: 1.565039
• 摩尔折射率: 114.4979 cm^3
• 极化性: 36.78465 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.4
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6