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

• ChemBase ID: 681009
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1c(n[nH]c1)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1c[nH]nc1C
• InChI: InChI=1S/C21H25N5O2/c1-13-16(11-22-25-13)20(27)24-18-9-21(2,3)10-19-17(18)12-23-26(19)14-5-7-15(28-4)8-6-14/h5-8,11-12,18H,9-10H2,1-4H3,(H,22,25)(H,24,27)
• InChIKey: FQVBARLLGRYOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 108.9865 cm^3
• Polarizability: 41.16033 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.826089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.475408
• LogD (pH = 7.4): 2.4755244
• Log P: 2.4756894

供应商提供(Chembridge)

• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 3.81
• LOG S: -6.06