N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 701743
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H22N4O2S/c1-13-19-9-11-21(13)15-7-5-14(6-8-15)20-18(24)16-4-3-10-22(16)17(23)12-25-2/h5-9,11,16H,3-4,10,12H2,1-2H3,(H,20,24)
• InChIKey: WSMCKPSORVDZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(methylthio)acetyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.513719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49472195
• LogD (pH = 7.4): 1.3126916
• Log P: 1.4469066
• 摩尔折射率: 110.7768 cm^3
• 极化性: 38.649025 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.46
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4