1-methyl-N-[3-(morpholin-4-yl)propyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 527311
• Molecular Formular: C25H35N5O2
• Molecular Mass: 437.5777
• Monoisotopic Mass: 437.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCN1CCOCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCCN1CCOCC1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H35N5O2/c1-28-23-8-7-21(26-10-4-11-29-13-15-32-16-14-29)17-22(23)24(27-28)25(31)30-12-9-19-5-2-3-6-20(19)18-30/h2-3,5-6,21,26H,4,7-18H2,1H3
• InChIKey: QGIYIDJRLGYHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(morpholin-4-yl)propyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-N-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-[3-(4-morpholinyl)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.78
• LOG S: -3.6
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 138.9577 cm^3
• Polarizability: 48.512203 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9237796
• LogD (pH = 7.4): -0.53416514
• Log P: 1.864742