4-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-3-phenyl-1H-pyrazole

• ChemBase编号: 860251
• 分子式: C18H14N6O
• 平均质量: 330.34336
• 单一同位素质量: 330.1229091
• SMILES: c12nc(c3c(n[nH]c3)c3ccccc3)[nH]c1cnn2Cc1occc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1c1[nH]c2c(n1)n(nc2)Cc1ccco1
• InChI: InChI=1S/C18H14N6O/c1-2-5-12(6-3-1)16-14(9-19-23-16)17-21-15-10-20-24(18(15)22-17)11-13-7-4-8-25-13/h1-10H,11H2,(H,19,23)(H,21,22)
• InChIKey: KIXTUFKNUKLFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-3-phenyl-1H-pyrazole
• IUPAC传统名: 4-[1-(furan-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-3-phenyl-1H-pyrazole
• 别名: 1-(2-furylmethyl)-5-(3-phenyl-1H-pyrazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.67387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8358674
• LogD (pH = 7.4): 2.825313
• Log P: 2.8451266
• 摩尔折射率: 114.6307 cm^3
• 极化性: 37.05428 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.35
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4