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

• ChemBase编号: 326741
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c12c([nH]c(n2)c2oc(cc2)C)c(nn1C(C1CC1)C)C
• Canonical SMILES: Cc1ccc(o1)c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C15H18N4O/c1-8-4-7-12(20-8)14-16-13-9(2)18-19(15(13)17-14)10(3)11-5-6-11/h4,7,10-11H,5-6H2,1-3H3,(H,16,17)
• InChIKey: SZXUKIGAXBRJTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8853354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.307779
• LogD (pH = 7.4): 2.2056155
• Log P: 2.3114777
• 摩尔折射率: 97.6685 cm^3
• 极化性: 29.855757 Å^3
• 极化表面积: 59.64 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: 1
• Log P: 3.95
• LOG S: -4.55
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 3