N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 731916
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1c([nH]nc1C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)N1CC(CC1=O)C(=O)NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H30N4O2/c1-14(2)17-7-9-19(10-8-17)26-13-18(12-21(26)27)22(28)23-11-5-6-20-15(3)24-25-16(20)4/h7-10,14,18H,5-6,11-13H2,1-4H3,(H,23,28)(H,24,25)
• InChIKey: WPHSKBCLNSIQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.984593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4317932
• LogD (pH = 7.4): 2.4351947
• Log P: 2.4352384
• 摩尔折射率: 111.325 cm^3
• 极化性: 42.107357 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.51
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7