2-(4-{5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol

• ChemBase编号: 790216
• 分子式: C25H24N6O3
• 平均质量: 456.49646
• 单一同位素质量: 456.19098866
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C1CC1)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C25H24N6O3/c32-21-5-2-1-4-20(21)29-11-13-30(14-12-29)24(33)18-16-27-31(23(18)17-7-8-17)25-26-10-9-19(28-25)22-6-3-15-34-22/h1-6,9-10,15-17,32H,7-8,11-14H2
• InChIKey: GVJCXXIWWZPPBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1981945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2633455
• LogD (pH = 7.4): 3.2629678
• Log P: 3.26366
• 摩尔折射率: 127.9295 cm^3
• 极化性: 48.32432 Å^3
• 极化表面积: 100.52 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: 7
• 质子供体: 1
• Log P: 2.45
• LOG S: -6.73
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5