2-{4-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 547587
• 分子式: C25H26N6O4
• 平均质量: 474.51174
• 单一同位素质量: 474.20155334
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)c1occc1)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C25H26N6O4/c1-34-21-6-3-2-5-18(21)20-8-9-26-25(28-20)31-23(22-7-4-16-35-22)19(17-27-31)24(33)30-12-10-29(11-13-30)14-15-32/h2-9,16-17,32H,10-15H2,1H3
• InChIKey: BJDYGYXSABAWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperazin-1-yl}ethanol
• 别名: 2-[4-({5-(2-furyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.594825
• LogD (pH = 7.4): 1.7012308
• Log P: 1.7722275
• 摩尔折射率: 130.8762 cm^3
• 极化性: 51.555847 Å^3
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.76
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 6