N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 659105
• Molecular Formular: C17H18ClN5O2
• Molecular Mass: 359.81012
• Monoisotopic Mass: 359.11490252
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCCn1ncc(c1)Cl
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCCn1ncc(c1)Cl
• InChI: InChI=1S/C17H18ClN5O2/c1-25-14-5-2-4-12(8-14)16-15(10-20-22-16)17(24)19-6-3-7-23-11-13(18)9-21-23/h2,4-5,8-11H,3,6-7H2,1H3,(H,19,24)(H,20,22)
• InChIKey: HQMIPGVIYDHTGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1206734
• LogD (pH = 7.4): 2.118865
• Log P: 2.120736
• Molar Refractivity: 107.6105 cm^3
• Polarizability: 37.278374 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.68
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7