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

• ChemBase ID: 549125
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(n(nc(c1)C)CC)C(=O)NC1c2c(n(nc2)c2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H27N5O/c1-5-26-21(12-16(4)25-26)22(28)24-19-7-6-8-20-18(19)13-23-27(20)17-10-9-14(2)15(3)11-17/h9-13,19H,5-8H2,1-4H3,(H,24,28)
• InChIKey: MSQBIWAVDKVGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
• Synonyms: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.418792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.473426
• LogD (pH = 7.4): 3.47362
• Log P: 3.4736226
• Molar Refractivity: 123.4241 cm^3
• Polarizability: 42.09125 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -7.11
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 3