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

• ChemBase ID: 612903
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1nocc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1nocc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N5O2/c1-2-10-26-19-8-7-16(22-15-17-9-13-28-24-17)14-18(19)20(23-26)21(27)25-11-5-3-4-6-12-25/h9,13,16,22H,2-8,10-12,14-15H2,1H3
• InChIKey: IFSNWVIGEKRLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40122357
• LogD (pH = 7.4): 2.0952196
• Log P: 2.5850322
• Molar Refractivity: 120.6245 cm^3
• Polarizability: 41.18323 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.46
• LOG S: -4.38
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4