4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 543280
• Molecular Formular: C18H16F3N5O2
• Molecular Mass: 391.3471496
• Monoisotopic Mass: 391.12560944
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O2/c19-18(20,21)12-3-1-10(2-4-12)15-13-9-26(6-5-14(13)23-25-15)8-11-7-22-24-16(11)17(27)28/h1-4,7H,5-6,8-9H2,(H,22,24)(H,23,25)(H,27,28)
• InChIKey: CRTKVLRKLDKALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-({3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1273
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.20702554
• LogD (pH = 7.4): 0.008354632
• Log P: 0.2061652
• Molar Refractivity: 97.5077 cm^3
• Polarizability: 35.994274 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.05
• LOG S: -3.8
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4