N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 430952
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H22N4O2S/c1-16(2,20-14(22)13-4-3-9-24-13)15(23)19-10-17(5-6-17)11-21-8-7-18-12-21/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: PQZFGZDDSSFASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-[2-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.226279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7991859
• LogD (pH = 7.4): 1.2634356
• Log P: 1.3315263
• Molar Refractivity: 92.6967 cm^3
• Polarizability: 35.337543 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -2.83
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7