N-[(1R,3S)-3-[(2,3-dihydro-1H-inden-2-yl)carbamoyl]cyclopentyl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 845506
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)NC3Cc4c(C3)cccc4)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N[C@@H]1CC[C@@H](C1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-2-11-26-20(9-10-23-26)22(28)24-18-8-7-17(14-18)21(27)25-19-12-15-5-3-4-6-16(15)13-19/h3-6,9-10,17-19H,2,7-8,11-14H2,1H3,(H,24,28)(H,25,27)/t17-,18+/m0/s1
• InChIKey: AKUQVJGRNSHSFC-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3S)-3-[(2,3-dihydro-1H-inden-2-yl)carbamoyl]cyclopentyl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,3S)-3-[(2,3-dihydro-1H-inden-2-yl)carbamoyl]cyclopentyl]-2-propylpyrazole-3-carboxamide
• Synonyms: N-{(1R*,3S*)-3-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]cyclopentyl}-1-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.452827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3817089
• LogD (pH = 7.4): 2.3817232
• Log P: 2.3817234
• Molar Refractivity: 119.806 cm^3
• Polarizability: 41.33961 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -4.02
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6