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

• ChemBase ID: 340745
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1occc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)14-25-19-6-5-16(22-13-17-4-3-9-28-17)12-18(19)20(23-25)21(26)24-7-10-27-11-8-24/h3-4,9,15-16,22H,5-8,10-14H2,1-2H3
• InChIKey: LXPLYCUCTZFBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(2-furylmethyl)-1-isobutyl-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): -0.5515215
• LogD (pH = 7.4): 1.176141
• Log P: 2.0507991
• Molar Refractivity: 118.8987 cm^3
• Polarizability: 40.921936 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -3.48
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 5