1-[3-(methylsulfanyl)propanoyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 443119
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H22N4O2S/c1-25-12-8-17(23)21-10-3-7-16(21)18(24)20-14-5-2-6-15(13-14)22-11-4-9-19-22/h2,4-6,9,11,13,16H,3,7-8,10,12H2,1H3,(H,20,24)
• InChIKey: FZHLBDLVSPJSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfanyl)propanoyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[3-(methylsulfanyl)propanoyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[3-(methylthio)propanoyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.15129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0910075
• LogD (pH = 7.4): 2.091063
• Log P: 2.0910645
• 摩尔折射率: 101.3504 cm^3
• 极化性: 38.71637 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.83
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5