N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 854765
• Molecular Formular: C17H18ClN5O2
• Molecular Mass: 359.81012
• Monoisotopic Mass: 359.11490252
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H18ClN5O2/c1-10-16(18)11(2)23(22-10)8-7-19-17(25)15-9-14(20-21-15)12-3-5-13(24)6-4-12/h3-6,9,24H,7-8H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: XLCULXHLGDDISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1494
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.165163
• LogD (pH = 7.4): 2.158232
• Log P: 2.1658146
• Molar Refractivity: 107.8815 cm^3
• Polarizability: 37.049664 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.69
• LOG S: -2.69
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5