{7-[3-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 791397
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1(cn(nc1C)C(C)C)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1cn(nc1C)C(C)C
• InChI: InChI=1S/C16H21N3O/c1-10(2)19-9-15(11(3)18-19)14-6-4-5-12-7-13(8-17)20-16(12)14/h4-6,9-10,13H,7-8,17H2,1-3H3
• InChIKey: SLKVUYPWDOIAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7-[3-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: [7-(1-isopropyl-3-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[7-(1-isopropyl-3-methyl-1H-pyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.86785495
• LogD (pH = 7.4): 0.2179182
• Log P: 2.098085
• Molar Refractivity: 91.2493 cm^3
• Polarizability: 32.244022 Å^3
• Polar Surface Area: 53.07 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: 2.07
• LOG S: -1.94
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3