N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 562134
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H25N3O2/c1-23(12-18-16-8-3-2-4-9-17(16)21-22-18)20(24)15-11-14-7-5-6-10-19(14)25-13-15/h5-7,10,15H,2-4,8-9,11-13H2,1H3,(H,21,22)
• InChIKey: COZXTBRBMFEQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylchromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0900266
• LogD (pH = 7.4): 3.0901372
• Log P: 3.0901387
• Molar Refractivity: 98.0258 cm^3
• Polarizability: 37.252598 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -4.54
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3