5-(2-methoxyphenoxymethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 653345
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H21N5O3/c1-26-17-4-2-3-5-18(17)27-11-14-9-16(24-22-14)19(25)21-13-6-7-15-12(8-13)10-20-23-15/h2-5,9-10,13H,6-8,11H2,1H3,(H,20,23)(H,21,25)(H,22,24)
• InChIKey: OGQNCXCMSOAHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.109665
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6921445
• LogD (pH = 7.4): 1.6841772
• Log P: 1.6923645
• Molar Refractivity: 101.4323 cm^3
• Polarizability: 37.679317 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.74
• LOG S: -2.51
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 6