4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 758237
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)c1ccc(CN2CC(NC(=O)C)CC2)cc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1ccc(cc1)CN1CCC(C1)NC(=O)C)C
• InChI: InChI=1S/C21H29N5O2/c1-5-19-14(2)20(25(4)24-19)23-21(28)17-8-6-16(7-9-17)12-26-11-10-18(13-26)22-15(3)27/h6-9,18H,5,10-13H2,1-4H3,(H,22,27)(H,23,28)
• InChIKey: HKRZMSRYTXKVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(5-ethyl-2,4-dimethylpyrazol-3-yl)benzamide
• Synonyms: 4-{[3-(acetylamino)pyrrolidin-1-yl]methyl}-N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5308119
• LogD (pH = 7.4): 1.2195083
• Log P: 1.8390706
• Molar Refractivity: 122.5107 cm^3
• Polarizability: 41.77002 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.58
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6