N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 339154
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2)C)C
• Canonical SMILES: O=C(N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26N4O2/c1-12-16(13(2)24(4)23-12)9-10-19(26)22-20-17-8-6-5-7-15(17)11-18(20)21-14(3)25/h5-8,18,20H,9-11H2,1-4H3,(H,21,25)(H,22,26)/t18-,20-/m1/s1
• InChIKey: AXBTVZSWFCPJFF-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.749135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1343261
• LogD (pH = 7.4): 1.1368144
• Log P: 1.1368463
• Molar Refractivity: 111.9863 cm^3
• Polarizability: 38.431698 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.83
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5