3-(azepane-1-carbonyl)-N-benzyl-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 828755
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H32N4O/c1-2-27-21-13-12-19(24-17-18-10-6-5-7-11-18)16-20(21)22(25-27)23(28)26-14-8-3-4-9-15-26/h5-7,10-11,19,24H,2-4,8-9,12-17H2,1H3
• InChIKey: ZZDGLYRWOVDYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N-benzyl-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-benzyl-1-ethyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-N-benzyl-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45198452
• LogD (pH = 7.4): 1.5889535
• Log P: 3.6164925
• Molar Refractivity: 125.1807 cm^3
• Polarizability: 43.343952 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -5.16
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4