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

• ChemBase ID: 832400
• Molecular Formular: C16H16ClN5O2
• Molecular Mass: 345.78354
• Monoisotopic Mass: 345.09925246
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C16H16ClN5O2/c17-11-9-19-22(10-11)7-3-6-18-16(24)14-8-13(20-21-14)12-4-1-2-5-15(12)23/h1-2,4-5,8-10,23H,3,6-7H2,(H,18,24)(H,20,21)
• InChIKey: IDADZPSOEALMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816633
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8946118
• LogD (pH = 7.4): 1.8786731
• Log P: 1.894843
• Molar Refractivity: 103.0057 cm^3
• Polarizability: 35.375534 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.72
• LOG S: -1.76
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6