2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 523092
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: c1(n(ccn1)C)CNC(=O)C(Cn1nccc1)C
• Canonical SMILES: CC(C(=O)NCc1nccn1C)Cn1cccn1
• InChI: InChI=1S/C12H17N5O/c1-10(9-17-6-3-4-15-17)12(18)14-8-11-13-5-7-16(11)2/h3-7,10H,8-9H2,1-2H3,(H,14,18)
• InChIKey: QUAPTVBGTOVKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: 2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(pyrazol-1-yl)propanamide
• Synonyms: 2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.255263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5734622
• LogD (pH = 7.4): -0.039244402
• Log P: -0.021332739
• Molar Refractivity: 78.8299 cm^3
• Polarizability: 25.740126 Å^3
• Polar Surface Area: 64.74 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: -0.65
• LOG S: -1.76
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5