methyl (2S)-1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 353541
• 分子式: C24H26FN5O3
• 平均质量: 451.4933432
• 单一同位素质量: 451.20196794
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cnn(c1C(C)C)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H26FN5O3/c1-14(2)21-18(22(31)29-11-5-6-19(29)23(32)33-4)13-27-30(21)24-26-12-15(3)20(28-24)16-7-9-17(25)10-8-16/h7-10,12-14,19H,5-6,11H2,1-4H3/t19-/m0/s1
• InChIKey: SFJFOSHNFBVSGU-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.130212
• LogD (pH = 7.4): 4.130219
• Log P: 4.130219
• 摩尔折射率: 122.2089 cm^3
• 极化性: 46.7158 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.96
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4