(2R)-N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]oxolane-2-carboxamide

• ChemBase ID: 450847
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: n1c(c2c(n1c1ccc(cc1)OC)cccc2OC(C)C)NC(=O)[C@@H]1OCCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2OC(C)C)NC(=O)[C@H]1CCCO1
• InChI: InChI=1S/C22H25N3O4/c1-14(2)29-18-7-4-6-17-20(18)21(23-22(26)19-8-5-13-28-19)24-25(17)15-9-11-16(27-3)12-10-15/h4,6-7,9-12,14,19H,5,8,13H2,1-3H3,(H,23,24,26)/t19-/m1/s1
• InChIKey: LTHZZIJKKKGUBL-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]oxolane-2-carboxamide
• IUPAC Traditional name: (2R)-N-[4-isopropoxy-1-(4-methoxyphenyl)indazol-3-yl]oxolane-2-carboxamide
• Synonyms: (2R)-N-[4-isopropoxy-1-(4-methoxyphenyl)-1H-indazol-3-yl]tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.885645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.81178
• LogD (pH = 7.4): 3.811648
• Log P: 3.8117828
• Molar Refractivity: 111.7574 cm^3
• Polarizability: 43.99832 Å^3
• Polar Surface Area: 74.61 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: 3.25
• LOG S: -4.86
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 6