5-(azepan-1-yl)-1-benzyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 345830
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)N1CCCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCCCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-25(2)23(28)22-20-16-19(26-14-8-3-4-9-15-26)12-13-21(20)27(24-22)17-18-10-6-5-7-11-18/h5-7,10-11,19H,3-4,8-9,12-17H2,1-2H3
• InChIKey: QDQKHKCQVPRYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepan-1-yl)-1-benzyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(azepan-1-yl)-1-benzyl-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(1-azepanyl)-1-benzyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3804765
• LogD (pH = 7.4): 1.9069443
• Log P: 3.6427324
• Molar Refractivity: 125.7268 cm^3
• Polarizability: 43.34498 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -4.51
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4