N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 641468
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c1(n(ncc1)CCCNC(=O)c1c[nH]nc1)C1CC1
• Canonical SMILES: O=C(c1c[nH]nc1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C13H17N5O/c19-13(11-8-15-16-9-11)14-5-1-7-18-12(4-6-17-18)10-2-3-10/h4,6,8-10H,1-3,5,7H2,(H,14,19)(H,15,16)
• InChIKey: IYFAUXFVETUAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.01895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2641802
• LogD (pH = 7.4): 0.25437164
• Log P: 0.26461747
• Molar Refractivity: 83.9214 cm^3
• Polarizability: 26.6478 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -1.87
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6