N-[(3,4-difluorophenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 449192
• Molecular Formular: C22H26F2N4O2
• Molecular Mass: 416.4642464
• Monoisotopic Mass: 416.20238253
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(c(cc1)F)F)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(c(c1)F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H26F2N4O2/c1-2-7-28-20-6-4-16(25-14-15-3-5-18(23)19(24)12-15)13-17(20)21(26-28)22(29)27-8-10-30-11-9-27/h2-3,5,12,16,25H,1,4,6-11,13-14H2
• InChIKey: IUSCKBBVXVKJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(3,4-difluorobenzyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29584768
• LogD (pH = 7.4): 1.1414481
• Log P: 2.762903
• Molar Refractivity: 122.3591 cm^3
• Polarizability: 41.419533 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -4.74
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6