1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 726192
• Molecular Formular: C25H36N4O2
• Molecular Mass: 424.57894
• Monoisotopic Mass: 424.28382641
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCCc1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCCc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H36N4O2/c1-19(2)18-29-23-11-10-21(26-12-6-9-20-7-4-3-5-8-20)17-22(23)24(27-29)25(30)28-13-15-31-16-14-28/h3-5,7-8,19,21,26H,6,9-18H2,1-2H3
• InChIKey: PMQNWSRXAPXMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-(3-phenylpropyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-isobutyl-3-(4-morpholinylcarbonyl)-N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50919765
• LogD (pH = 7.4): 1.2717084
• Log P: 3.7237823
• Molar Refractivity: 135.8638 cm^3
• Polarizability: 47.642696 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -5.02
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7