7-methoxy-3-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 527929
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C20H25N3O2/c1-22-18-6-4-3-5-17(18)19(21-22)20(24)23-11-9-14-7-8-16(25-2)13-15(14)10-12-23/h7-8,13H,3-6,9-12H2,1-2H3
• InChIKey: USURCJQXVUVVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 7-methoxy-3-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 7-methoxy-3-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.196645
• LogD (pH = 7.4): 3.1966481
• Log P: 3.1966481
• Molar Refractivity: 110.1153 cm^3
• Polarizability: 36.966484 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.53
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2