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

• ChemBase编号: 527498
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C25H26N6O3/c32-14-13-29-9-11-30(12-10-29)24(33)19-16-27-31(23(19)17-5-6-17)25-26-8-7-20(28-25)22-15-18-3-1-2-4-21(18)34-22/h1-4,7-8,15-17,32H,5-6,9-14H2
• InChIKey: OWRDKMYTXKWSNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91843104
• LogD (pH = 7.4): 1.9473958
• Log P: 2.004881
• 摩尔折射率: 128.0701 cm^3
• 极化性: 50.319267 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.67
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6