2-[5-(azepan-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 640679
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCCCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCCCC1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H32N4O/c1-26-22-11-10-20(27-13-6-2-3-7-14-27)16-21(22)23(25-26)24(29)28-15-12-18-8-4-5-9-19(18)17-28/h4-5,8-9,20H,2-3,6-7,10-17H2,1H3
• InChIKey: SDEHVRGLHFEDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[5-(azepan-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[5-(1-azepanyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4180792
• LogD (pH = 7.4): 1.941603
• Log P: 3.682621
• Molar Refractivity: 129.0364 cm^3
• Polarizability: 44.45296 Å^3
• Polar Surface Area: 41.37 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: 3.51
• LOG S: -5.08
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2