N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 504670
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(C(=O)N[C@H]2[C@H](NC(=O)C)Cc3c2cccc3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-4-9-23-11-16(12(2)22-23)19(25)21-18-15-8-6-5-7-14(15)10-17(18)20-13(3)24/h5-8,11,17-18H,4,9-10H2,1-3H3,(H,20,24)(H,21,25)/t17-,18-/m1/s1
• InChIKey: XWVJKIBCUDPZBH-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.532547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.391746
• LogD (pH = 7.4): 1.3918793
• Log P: 1.3918813
• Molar Refractivity: 107.4568 cm^3
• Polarizability: 36.463627 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: 2.38
• LOG S: -3.71
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5