ethyl 1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 611195
• 分子式: C26H30FN5O3
• 平均质量: 479.5465032
• 单一同位素质量: 479.23326807
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C26H30FN5O3/c1-5-35-25(34)19-10-12-31(13-11-19)24(33)21-15-29-32(23(21)16(2)3)26-28-14-17(4)22(30-26)18-6-8-20(27)9-7-18/h6-9,14-16,19H,5,10-13H2,1-4H3
• InChIKey: BUUXWLJHESQKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropylpyrazole-4-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-({1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-1H-pyrazol-4-yl}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.464393
• LogD (pH = 7.4): 4.464401
• Log P: 4.464401
• 摩尔折射率: 131.9685 cm^3
• 极化性: 50.38891 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 3.34
• LOG S: -6.75
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4