1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-[3-(pyridin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 862225
• Molecular Formular: C24H35N5O2
• Molecular Mass: 425.567
• Monoisotopic Mass: 425.27907539
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCCc1ccncc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCCc1ccncc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H35N5O2/c1-18(2)17-29-22-6-5-20(26-9-3-4-19-7-10-25-11-8-19)16-21(22)23(27-29)24(30)28-12-14-31-15-13-28/h7-8,10-11,18,20,26H,3-6,9,12-17H2,1-2H3
• InChIKey: UGXYFDSTOHEMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0407281
• LogD (pH = 7.4): 0.06977233
• Log P: 2.50611
• Molar Refractivity: 133.7069 cm^3
• Polarizability: 46.745327 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.25
• LOG S: -4.5
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7