2-(1H-imidazol-2-yl)-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 498500
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(c2ncc[nH]2)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1c1[nH]ccn1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-18(15(2)24(3)23-14)13-25(11-12-27-4)20(26)17-8-6-5-7-16(17)19-21-9-10-22-19/h5-10H,11-13H2,1-4H3,(H,21,22)
• InChIKey: YIFLPCMJTWOLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0462388
• LogD (pH = 7.4): 1.5948699
• Log P: 1.6138276
• Molar Refractivity: 127.2869 cm^3
• Polarizability: 39.98621 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -3.38
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7