3-[(2-fluorophenyl)formamido]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

• ChemBase ID: 519521
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c1-24(12-17-14-7-3-5-9-16(14)22-23-17)18(25)10-11-21-19(26)13-6-2-4-8-15(13)20/h2,4,6,8H,3,5,7,9-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: STTIMZPRURDTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• Synonyms: 2-fluoro-N-{3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-3-oxopropyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.256938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8720345
• LogD (pH = 7.4): 1.8721446
• Log P: 1.8721465
• Molar Refractivity: 97.9406 cm^3
• Polarizability: 36.16918 Å^3
• Polar Surface Area: 78.09 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: 1.53
• LOG S: -3.12
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6