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

• ChemBase编号: 816815
• 分子式: C26H28FN5O4
• 平均质量: 493.5300232
• 单一同位素质量: 493.21253262
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C26H28FN5O4/c1-3-36-25(34)17-9-12-31(13-10-17)24(33)19-15-29-32(23(19)16-4-5-16)26-28-11-8-21(30-26)18-6-7-22(35-2)20(27)14-18/h6-8,11,14-17H,3-5,9-10,12-13H2,1-2H3
• InChIKey: LFGOSFHGKIVSHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.329575
• LogD (pH = 7.4): 3.329582
• Log P: 3.329582
• 摩尔折射率: 131.5883 cm^3
• 极化性: 50.44674 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.55
• LOG S: -7.35
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5