5-{[1-(2,5-difluorophenyl)cyclopropyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 545465
• Molecular Formular: C20H21F2N3O2
• Molecular Mass: 373.3964464
• Monoisotopic Mass: 373.16018337
• SMILES: c1(c2c(n(n1)CC=C)CCC(NC1(c3c(ccc(c3)F)F)CC1)C2)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1(CC1)c1cc(F)ccc1F)C(=O)O
• InChI: InChI=1S/C20H21F2N3O2/c1-2-9-25-17-6-4-13(11-14(17)18(24-25)19(26)27)23-20(7-8-20)15-10-12(21)3-5-16(15)22/h2-3,5,10,13,23H,1,4,6-9,11H2,(H,26,27)
• InChIKey: AQIUEMAMNBFAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2,5-difluorophenyl)cyclopropyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-{[1-(2,5-difluorophenyl)cyclopropyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-allyl-5-{[1-(2,5-difluorophenyl)cyclopropyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0554023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2576821
• LogD (pH = 7.4): 1.2356774
• Log P: 1.257904
• Molar Refractivity: 108.7698 cm^3
• Polarizability: 36.548904 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -4.19
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6