ethyl 4-{5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 495303
• 分子式: C25H27FN6O4
• 平均质量: 494.5180832
• 单一同位素质量: 494.20778159
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C25H27FN6O4/c1-3-36-25(34)31-12-10-30(11-13-31)23(33)18-15-28-32(22(18)16-4-5-16)24-27-9-8-20(29-24)17-6-7-21(35-2)19(26)14-17/h6-9,14-16H,3-5,10-13H2,1-2H3
• InChIKey: OXCLLHXSGFIGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8038754
• LogD (pH = 7.4): 2.8038824
• Log P: 2.8038824
• 摩尔折射率: 130.3822 cm^3
• 极化性: 49.765415 Å^3
• 极化表面积: 102.68 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: 8
• 质子供体: 0
• Log P: 3.4
• LOG S: -6.22
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 4