N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 472825
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCN1C(=O)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCN1CCCC1=O
• InChI: InChI=1S/C22H28N4O2/c1-15-8-9-17(13-16(15)2)26-20-6-3-5-19(18(20)14-23-26)24-21(27)10-12-25-11-4-7-22(25)28/h8-9,13-14,19H,3-7,10-12H2,1-2H3,(H,24,27)
• InChIKey: YGTHGHLICVIMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxo-1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.476215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3657365
• LogD (pH = 7.4): 2.365816
• Log P: 2.3658173
• Molar Refractivity: 109.9275 cm^3
• Polarizability: 42.063572 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.65
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5