1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 445509
• Molecular Formular: C24H39N5O2
• Molecular Mass: 429.59876
• Monoisotopic Mass: 429.31037551
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(CCCCC1)N1CCOCC1)CC2)C)N1CCCC1
• InChI: InChI=1S/C24H39N5O2/c1-27-21-8-7-19(17-20(21)22(26-27)23(30)28-11-5-6-12-28)25-18-24(9-3-2-4-10-24)29-13-15-31-16-14-29/h19,25H,2-18H2,1H3
• InChIKey: RCRPVLLEPWZCFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-methyl-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4132328
• LogD (pH = 7.4): -0.14676936
• Log P: 2.1692574
• Molar Refractivity: 134.6149 cm^3
• Polarizability: 47.40676 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -3.64
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5