methyl (2S)-1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 577687
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C23H25N5O3S/c1-13-11-16(14(2)32-13)18-8-9-24-23(26-18)28-20(15-6-7-15)17(12-25-28)21(29)27-10-4-5-19(27)22(30)31-3/h8-9,11-12,15,19H,4-7,10H2,1-3H3/t19-/m0/s1
• InChIKey: MYPHFBFAJWDKBO-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-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): 4.0825267
• LogD (pH = 7.4): 4.0825334
• Log P: 4.0825334
• 摩尔折射率: 122.3675 cm^3
• 极化性: 46.75616 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: 3.4
• LOG S: -6.29
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5