N-cyclopropyl-5-methyl-2-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-4-carboxamide

• ChemBase ID: 313735
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(Cc1c(n(nc1C)C)C)C1CC1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N(C1CC1)Cc1c(C)nn(c1C)C)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-13-18(15(3)25(4)24-13)12-26(17-10-11-17)21(27)19-14(2)22-20(23-19)16-8-6-5-7-9-16/h5-9,17H,10-12H2,1-4H3,(H,22,23)
• InChIKey: OHJUMZVLQCINPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-methyl-2-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-methyl-2-phenyl-N-[(trimethylpyrazol-4-yl)methyl]-1H-imidazole-4-carboxamide
• Synonyms: N-cyclopropyl-5-methyl-2-phenyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.555814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.703536
• LogD (pH = 7.4): 2.7114089
• Log P: 2.7117794
• Molar Refractivity: 128.2323 cm^3
• Polarizability: 40.332317 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.99
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5