N,N-dimethyl-1-(prop-2-en-1-yl)-5-{[(3,4,5-trifluorophenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 664938
• Molecular Formular: C20H23F3N4O
• Molecular Mass: 392.4180296
• Monoisotopic Mass: 392.18239604
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(c(c(c1)F)F)F)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)c(c(c1)F)F)C(=O)N(C)C
• InChI: InChI=1S/C20H23F3N4O/c1-4-7-27-17-6-5-13(10-14(17)19(25-27)20(28)26(2)3)24-11-12-8-15(21)18(23)16(22)9-12/h4,8-9,13,24H,1,5-7,10-11H2,2-3H3
• InChIKey: KHQVRGGKMWMCFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-(prop-2-en-1-yl)-5-{[(3,4,5-trifluorophenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-1-(prop-2-en-1-yl)-5-{[(3,4,5-trifluorophenyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-allyl-N,N-dimethyl-5-[(3,4,5-trifluorobenzyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15696421
• LogD (pH = 7.4): 1.7175939
• Log P: 3.1241052
• Molar Refractivity: 113.501 cm^3
• Polarizability: 37.48607 Å^3
• Polar Surface Area: 50.16 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: 1.74
• LOG S: -5.27
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6