N-[3-(1H-imidazol-1-yl)propyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 673344
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1n(cc(c1)CCC(=O)NCCCn1cncc1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCCCn1cncc1
• InChI: InChI=1S/C13H19N5O/c1-17-10-12(9-16-17)3-4-13(19)15-5-2-7-18-8-6-14-11-18/h6,8-11H,2-5,7H2,1H3,(H,15,19)
• InChIKey: XIJDQMZHISYZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.464029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66589653
• LogD (pH = 7.4): -0.20162371
• Log P: -0.13295707
• Molar Refractivity: 84.3948 cm^3
• Polarizability: 27.575958 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.88
• LOG S: -1.67
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7