3-cyclopropyl-N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 683021
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: n1(c2c(C(NC(=O)c3cc(n[nH]3)C3CC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C23H27N5O/c1-14-6-4-5-7-20(14)28-21-12-23(2,3)11-19(16(21)13-24-28)25-22(29)18-10-17(26-27-18)15-8-9-15/h4-7,10,13,15,19H,8-9,11-12H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: LDMLWPLWNRUSKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.708319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8463857
• LogD (pH = 7.4): 3.8444996
• Log P: 3.8465796
• Molar Refractivity: 114.8412 cm^3
• Polarizability: 43.363384 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.66
• LOG S: -5.16
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4