2-(5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 847286
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5O/c18-15-3-1-12(2-4-15)17-14(7-19-21-17)10-22-9-13-8-20-23(5-6-24)16(13)11-22/h1-4,7-8,24H,5-6,9-11H2,(H,19,21)
• InChIKey: WPFBSWRLZSIXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.448935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9348981
• LogD (pH = 7.4): 1.5123786
• Log P: 1.5280638
• 摩尔折射率: 101.5091 cm^3
• 极化性: 34.671078 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.0
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5