3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 773678
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C19H24N4O3/c1-21-15-7-3-2-6-14(15)17(20-21)19(25)23-10-5-9-22(11-12-23)18(24)16-8-4-13-26-16/h4,8,13H,2-3,5-7,9-12H2,1H3
• InChIKey: QPEXQLFCDMJICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• Synonyms: 3-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3496883
• LogD (pH = 7.4): 1.3496912
• Log P: 1.3496913
• Molar Refractivity: 109.223 cm^3
• Polarizability: 36.063885 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.23
• LOG S: -3.31
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 2