N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 744200
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1(c2c(cn1)C(NC(=O)c1n(nc(c1)CC)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C)C
• InChI: InChI=1S/C22H27N5O/c1-5-16-12-21(26(4)25-16)22(28)24-18-9-7-11-20-17(18)13-23-27(20)19-10-6-8-14(2)15(19)3/h6,8,10,12-13,18H,5,7,9,11H2,1-4H3,(H,24,28)
• InChIKey: SGJMISOKPTWCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8171732
• LogD (pH = 7.4): 3.817348
• Log P: 3.8173504
• Molar Refractivity: 123.3024 cm^3
• Polarizability: 42.09239 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: -7.12
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 3