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

• ChemBase编号: 763312
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1cn(nc1)c1ccc(cc1)Cl
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN5O/c18-15-1-3-16(4-2-15)23-10-13(7-19-23)9-21-11-14-8-20-22(5-6-24)17(14)12-21/h1-4,7-8,10,24H,5-6,9,11-12H2
• InChIKey: IBBDKGBGSZWWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[1-(4-chlorophenyl)-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-{[1-(4-chlorophenyl)pyrazol-4-yl]methyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-{[1-(4-chlorophenyl)-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: 15.394823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4635072
• LogD (pH = 7.4): 1.7331723
• Log P: 1.7379653
• 摩尔折射率: 106.0076 cm^3
• 极化性: 36.19855 Å^3
• 极化表面积: 59.11 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: 1
• Log P: 0.68
• LOG S: -1.28
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5