3-(3-methyl-1H-pyrazol-1-yl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]propanamide

• ChemBase ID: 591453
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: n1n(ccc1C)CCC(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: O=C(NCc1[nH]nc(c1)C)CCn1ccc(n1)C
• InChI: InChI=1S/C12H17N5O/c1-9-3-5-17(16-9)6-4-12(18)13-8-11-7-10(2)14-15-11/h3,5,7H,4,6,8H2,1-2H3,(H,13,18)(H,14,15)
• InChIKey: ISEFAGKPHVYCNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1H-pyrazol-1-yl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]propanamide
• IUPAC Traditional name: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: 3-(3-methyl-1H-pyrazol-1-yl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2580222
• LogD (pH = 7.4): -0.25579453
• Log P: -0.25576606
• Molar Refractivity: 79.8248 cm^3
• Polarizability: 25.655937 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -3.06
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5