1-methyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 750155
• Molecular Formular: C17H18F3N5O2
• Molecular Mass: 381.3523296
• Monoisotopic Mass: 381.1412595
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1nn(cc1)C)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1ccn(n1)C)CC(F)(F)F)C
• InChI: InChI=1S/C17H18F3N5O2/c1-10(2)27-11-4-5-12-14(8-11)25(9-17(18,19)20)23-15(12)21-16(26)13-6-7-24(3)22-13/h4-8,10H,9H2,1-3H3,(H,21,23,26)
• InChIKey: XBYWNJURTZLOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1-methylpyrazole-3-carboxamide
• Synonyms: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.757082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.490842
• LogD (pH = 7.4): 3.4908264
• Log P: 3.4908445
• Molar Refractivity: 116.7482 cm^3
• Polarizability: 34.927967 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -4.14
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6