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

• ChemBase ID: 666303
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(c2c(cn1)C(NC(=O)c1cn(nc1)CC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCn1ncc(c1)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H25N5O/c1-4-25-13-16(11-22-25)21(27)24-18-8-6-10-20-17(18)12-23-26(20)19-9-5-7-14(2)15(19)3/h5,7,9,11-13,18H,4,6,8,10H2,1-3H3,(H,24,27)
• InChIKey: BQYFIAVBDDOJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.402016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4221578
• LogD (pH = 7.4): 3.4222496
• Log P: 3.4222512
• Molar Refractivity: 118.9551 cm^3
• Polarizability: 40.329227 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: 3.78
• LOG S: -6.46
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 3