1-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholin-4-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase ID: 830172
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1[nH]c2c(c1CCC(=O)N1C(CC(=O)N3CC=CC3)COCC1)CCCC2
• Canonical SMILES: O=C(N1CCOCC1CC(=O)N1CC=CC1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H28N4O3/c25-19(8-7-18-16-5-1-2-6-17(16)21-22-18)24-11-12-27-14-15(24)13-20(26)23-9-3-4-10-23/h3-4,15H,1-2,5-14H2,(H,21,22)
• InChIKey: GKKFWZQUXBMARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholin-4-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• Synonyms: 3-(3-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-morpholinyl}-3-oxopropyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Log P: 0.64278305
• Molar Refractivity: 103.8534 cm^3
• Polarizability: 38.99869 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.484789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6425887
• LogD (pH = 7.4): 0.64278054

供应商提供(Chembridge)

• Log P: 1.64
• LOG S: -3.32
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1