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

• ChemBase ID: 676010
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1occc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1ccco1)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)14-26-20-7-6-17(24(3)15-18-5-4-10-29-18)13-19(20)21(23-26)22(27)25-8-11-28-12-9-25/h4-5,10,16-17H,6-9,11-15H2,1-3H3
• InChIKey: HDKHKYXASQKAGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.46365896
• LogD (pH = 7.4): 1.2827029
• Log P: 2.433847
• Molar Refractivity: 124.1934 cm^3
• Polarizability: 42.75843 Å^3
• Polar Surface Area: 63.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.94
• LOG S: -2.88
• Polar Surface Area: 63.74 Å^2
• Rotatable Bonds: 5