2-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(furan-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 591285
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n12c(nc(cc1N1CC(N(Cc3cocc3)CC1)CCO)C)cc(n2)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C19H25N5O2/c1-14-10-19(24-18(20-14)9-15(2)21-24)23-6-5-22(17(12-23)3-7-25)11-16-4-8-26-13-16/h4,8-10,13,17,25H,3,5-7,11-12H2,1-2H3
• InChIKey: ZWDGPSZWEDOZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(furan-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(furan-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-(3-furylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.610101
• LogD (pH = 7.4): 0.9690701
• Log P: 1.2545109
• 摩尔折射率: 110.6425 cm^3
• 极化性: 37.821987 Å^3
• 极化表面积: 70.04 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.98
• 极化表面积: 70.04 Å^2
• 可自由旋转的化学键: 5