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

• ChemBase编号: 402253
• 分子式: C24H26FN5O4
• 平均质量: 467.4927432
• 单一同位素质量: 467.19688256
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C24H26FN5O4/c1-4-34-23(32)16-8-11-29(12-9-16)22(31)18-14-27-30(15(18)2)24-26-10-7-20(28-24)17-5-6-21(33-3)19(25)13-17/h5-7,10,13-14,16H,4,8-9,11-12H2,1-3H3
• InChIKey: IVLAXWYYHKBBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-({1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-5-methyl-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): 2.9058037
• LogD (pH = 7.4): 2.9058127
• Log P: 2.9058127
• 摩尔折射率: 124.3949 cm^3
• 极化性: 47.49814 Å^3
• 极化表面积: 99.44 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: 2.11
• LOG S: -5.72
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 4