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

• ChemBase编号: 843595
• 分子式: C25H22FN5O3S
• 平均质量: 491.5372832
• 单一同位素质量: 491.14273881
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C25H22FN5O3S/c1-15-13-27-25(29-21(15)16-7-9-17(26)10-8-16)31-22(20-6-4-12-35-20)18(14-28-31)23(32)30-11-3-5-19(30)24(33)34-2/h4,6-10,12-14,19H,3,5,11H2,1-2H3/t19-/m0/s1
• InChIKey: GCURKVDXPSPKBA-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-(thiophen-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-(thiophen-2-yl)pyrazole-4-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-(2-thienyl)-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): 4.3875356
• LogD (pH = 7.4): 4.387537
• Log P: 4.387537
• 摩尔折射率: 129.9672 cm^3
• 极化性: 50.870445 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: 4.37
• LOG S: -7.07
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5