N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 431739
• Molecular Formular: C18H21F2N3O2
• Molecular Mass: 349.3750464
• Monoisotopic Mass: 349.16018337
• SMILES: n1[nH]c2c(c1CCC(=O)NCc1c(c(c(cc1)OC)F)F)CCCC2
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H21F2N3O2/c1-25-15-8-6-11(17(19)18(15)20)10-21-16(24)9-7-14-12-4-2-3-5-13(12)22-23-14/h6,8H,2-5,7,9-10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: ZFJCOQAXCYXHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-(2,3-difluoro-4-methoxybenzyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.946916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7187555
• LogD (pH = 7.4): 2.7189472
• Log P: 2.7189498
• Molar Refractivity: 90.9714 cm^3
• Polarizability: 33.721703 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.95
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6