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

• ChemBase ID: 712309
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H21N5O2/c25-15-6-4-13(5-7-15)16-12-17(23-22-16)19(26)20-9-1-11-24-18(8-10-21-24)14-2-3-14/h4-8,10,12,14,25H,1-3,9,11H2,(H,20,26)(H,22,23)
• InChIKey: COYQTKVJRMABDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.150104
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.913723
• LogD (pH = 7.4): 1.9065614
• Log P: 1.914129
• Molar Refractivity: 110.544 cm^3
• Polarizability: 38.16708 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.09
• LOG S: -2.11
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 7