4-chloro-N-[(4-hydroxyphenyl)methyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 791815
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 370.11965355
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N(Cc1cnccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1nn(c(c1Cl)C)C)Cc1cccnc1
• InChI: InChI=1S/C19H19ClN4O2/c1-13-17(20)18(22-23(13)2)19(26)24(12-15-4-3-9-21-10-15)11-14-5-7-16(25)8-6-14/h3-10,25H,11-12H2,1-2H3
• InChIKey: RFHGWRNWPHAKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(4-hydroxyphenyl)methyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-chloro-N-[(4-hydroxyphenyl)methyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• Synonyms: 4-chloro-N-(4-hydroxybenzyl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.488848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7439675
• LogD (pH = 7.4): 2.8117492
• Log P: 2.8162632
• Molar Refractivity: 112.4649 cm^3
• Polarizability: 38.006214 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -1.2
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5