3-(2-hydroxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 492035
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N5O2/c1-12-16(14-6-7-21-9-13(14)10-22-12)11-23-20(27)18-8-17(24-25-18)15-4-2-3-5-19(15)26/h2-5,8,10,21,26H,6-7,9,11H2,1H3,(H,23,27)(H,24,25)
• InChIKey: YDFZJOGXCUKLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.044143
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7804388
• LogD (pH = 7.4): -0.24972321
• Log P: 0.55369836
• Molar Refractivity: 103.9479 cm^3
• Polarizability: 40.070057 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.46
• LOG S: -0.89
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 4