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

• ChemBase ID: 618603
• Molecular Formular: C22H38N4O3
• Molecular Mass: 406.56212
• Monoisotopic Mass: 406.2943911
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCCOC(C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCCOC(C)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H38N4O3/c1-16(2)15-26-20-7-6-18(23-8-5-11-29-17(3)4)14-19(20)21(24-26)22(27)25-9-12-28-13-10-25/h16-18,23H,5-15H2,1-4H3
• InChIKey: QWWXXUABDCANFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1445655
• LogD (pH = 7.4): -0.20586526
• Log P: 2.0524466
• Molar Refractivity: 126.9715 cm^3
• Polarizability: 44.353996 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -3.95
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7