1-methyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 361598
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCC1CN(C(C)C)CCO1
• Canonical SMILES: CC(N1CCOC(C1)CCNC(=O)c1nn(c2c1CCCC2)C)C
• InChI: InChI=1S/C18H30N4O2/c1-13(2)22-10-11-24-14(12-22)8-9-19-18(23)17-15-6-4-5-7-16(15)21(3)20-17/h13-14H,4-12H2,1-3H3,(H,19,23)
• InChIKey: QRKOZKATVBTTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{2-[4-(propan-2-yl)morpholin-2-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[2-(4-isopropylmorpholin-2-yl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-[2-(4-isopropylmorpholin-2-yl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.315332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4573919
• LogD (pH = 7.4): 1.2611636
• Log P: 1.7708743
• Molar Refractivity: 106.8748 cm^3
• Polarizability: 36.294643 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.54
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5