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

• ChemBase ID: 698437
• Molecular Formular: C23H31ClN4O2
• Molecular Mass: 430.97084
• Monoisotopic Mass: 430.21355393
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c(Cl)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccccc1Cl)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H31ClN4O2/c1-16(2)15-28-21-8-7-18(25-14-17-5-3-4-6-20(17)24)13-19(21)22(26-28)23(29)27-9-11-30-12-10-27/h3-6,16,18,25H,7-15H2,1-2H3
• InChIKey: JSUHMQPRPKDAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(2-chlorobenzyl)-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): 0.6689135
• LogD (pH = 7.4): 2.2675533
• Log P: 3.594597
• Molar Refractivity: 131.3126 cm^3
• Polarizability: 45.912014 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: 3.01
• LOG S: -4.9
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5