N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[2-(4-methylbenzoyl)-1H-imidazol-1-yl]acetamide

• ChemBase ID: 400860
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1c(C(=O)c2ccc(cc2)C)ncc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)Cn1ccnc1C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H21N5O2/c1-13-3-5-15(6-4-13)19(27)20-21-9-10-25(20)12-18(26)22-17-11-16(14-7-8-14)23-24(17)2/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,22,26)
• InChIKey: SXMJGAQHAQBHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[2-(4-methylbenzoyl)-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-[2-(4-methylbenzoyl)imidazol-1-yl]acetamide
• Synonyms: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[2-(4-methylbenzoyl)-1H-imidazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.091769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.756224
• LogD (pH = 7.4): 2.7692046
• Log P: 2.769374
• Molar Refractivity: 113.5127 cm^3
• Polarizability: 38.33359 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.8
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6