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

• ChemBase编号: 698556
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC(N(Cc2occc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C20H25N5O3/c1-14-10-19-21-18(11-15(2)25(19)22-14)20(27)24-7-6-23(16(12-24)5-8-26)13-17-4-3-9-28-17/h3-4,9-11,16,26H,5-8,12-13H2,1-2H3
• InChIKey: YZEUQQPQJWIRCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.92172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14540195
• LogD (pH = 7.4): 0.69503677
• Log P: 0.729211
• 摩尔折射率: 115.8961 cm^3
• 极化性: 39.55686 Å^3
• 极化表面积: 87.11 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.27
• 极化表面积: 87.11 Å^2
• 可自由旋转的化学键: 5