N'1-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase ID: 434735
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: C1(CC1)(C(=O)NCc1nc(c([nH]1)c1ncccc1)c1ccc(cc1)C)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C21H21N5O2/c1-13-5-7-14(8-6-13)17-18(15-4-2-3-11-23-15)26-16(25-17)12-24-20(28)21(9-10-21)19(22)27/h2-8,11H,9-10,12H2,1H3,(H2,22,27)(H,24,28)(H,25,26)
• InChIKey: RBKNMUQTXCFZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0821
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8473173
• LogD (pH = 7.4): 1.8745803
• Log P: 1.8750193
• Molar Refractivity: 103.9868 cm^3
• Polarizability: 42.6561 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.26
• LOG S: -3.01
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6