3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 511109
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1nocc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1nocc1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N5O2/c1-3-26-19-9-8-17(24(2)15-16-10-13-28-23-16)14-18(19)20(22-26)21(27)25-11-6-4-5-7-12-25/h10,13,17H,3-9,11-12,14-15H2,1-2H3
• InChIKey: GYWJOBCQYAFYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-1-ethyl-N-(3-isoxazolylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63450223
• LogD (pH = 7.4): 2.185855
• Log P: 2.4455576
• Molar Refractivity: 121.3952 cm^3
• Polarizability: 41.183216 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.4
• LOG S: -3.28
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4