2-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-methyl-1H-imidazole

• ChemBase编号: 338452
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: c12nc([nH]c2cnn1C(C1CC1)C)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1[nH]c2c(n1)n(nc2)C(C1CC1)C
• InChI: InChI=1S/C13H16N6/c1-8(9-3-4-9)19-12-10(7-15-19)16-11(17-12)13-14-5-6-18(13)2/h5-9H,3-4H2,1-2H3,(H,16,17)
• InChIKey: OZWVYNZYZMFMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-methyl-1H-imidazole
• IUPAC传统名: 2-[1-(1-cyclopropylethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1-methylimidazole
• 别名: 1-(1-cyclopropylethyl)-5-(1-methyl-1H-imidazol-2-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.9753013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3347269
• LogD (pH = 7.4): 1.3136053
• Log P: 1.4030504
• 摩尔折射率: 103.3533 cm^3
• 极化性: 27.362232 Å^3
• 极化表面积: 64.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.69
• 极化表面积: 64.32 Å^2