methyl (2S)-1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 329143
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H20ClN3O2/c1-20-10-13(11-21-8-4-7-15(21)17(22)23-2)16(19-20)12-5-3-6-14(18)9-12/h3,5-6,9-10,15H,4,7-8,11H2,1-2H3/t15-/m0/s1
• InChIKey: HEEGWOKDSCAIRR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8338737
• LogD (pH = 7.4): 3.1084054
• Log P: 3.221254
• 摩尔折射率: 101.2131 cm^3
• 极化性: 36.156136 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.31
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4