N'1-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 647890
• Molecular Formular: C17H19F3N4O3
• Molecular Mass: 384.3529696
• Monoisotopic Mass: 384.14092515
• SMILES: C1(C(=O)Nc2nn(c3c2ccc(c3)OC(C)C)CC(F)(F)F)(CC1)C(=O)N
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)C1(CC1)C(=O)N)CC(F)(F)F)C
• InChI: InChI=1S/C17H19F3N4O3/c1-9(2)27-10-3-4-11-12(7-10)24(8-17(18,19)20)23-13(11)22-15(26)16(5-6-16)14(21)25/h3-4,7,9H,5-6,8H2,1-2H3,(H2,21,25)(H,22,23,26)
• InChIKey: HKWFGHZJTDSSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.202448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5435178
• LogD (pH = 7.4): 2.5434554
• Log P: 2.5435202
• Molar Refractivity: 102.9859 cm^3
• Polarizability: 34.676895 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -3.52
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 7