1-{2-[1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-4-fluorophenyl}-1H-pyrazole

• ChemBase编号: 635579
• 分子式: C17H15FN6
• 平均质量: 322.3396032
• 单一同位素质量: 322.13422273
• SMILES: c12nc(c3c(n4nccc4)ccc(c3)F)[nH]c1cnn2CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)c1[nH]c2c(n1)n(nc2)CC1CC1)n1cccn1
• InChI: InChI=1S/C17H15FN6/c18-12-4-5-15(23-7-1-6-19-23)13(8-12)16-21-14-9-20-24(17(14)22-16)10-11-2-3-11/h1,4-9,11H,2-3,10H2,(H,21,22)
• InChIKey: SOYNTBCXRWUWGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-4-fluorophenyl}-1H-pyrazole
• IUPAC传统名: 1-{2-[1-(cyclopropylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-4-fluorophenyl}pyrazole
• 别名: 1-(cyclopropylmethyl)-5-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.047875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.714819
• LogD (pH = 7.4): 2.7235553
• Log P: 2.732245
• 摩尔折射率: 109.6957 cm^3
• 极化性: 34.342045 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.91
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4