N-[(3R,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopentanecarboxamide

• ChemBase ID: 347452
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C[C@@H]([C@@H](NC(=O)C2CCCC2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCCC1)Cc1cnn(c1C1CC1)C)C
• InChI: InChI=1S/C21H34N4O/c1-14(2)18-12-25(11-17-10-22-24(3)20(17)15-8-9-15)13-19(18)23-21(26)16-6-4-5-7-16/h10,14-16,18-19H,4-9,11-13H2,1-3H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: JXBQONZPQOFQDI-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]cyclopentanecarboxamide
• Synonyms: N-{(3R*,4S*)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.692529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0029099982
• LogD (pH = 7.4): 1.7651284
• Log P: 2.8157427
• Molar Refractivity: 115.9746 cm^3
• Polarizability: 40.66837 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.96
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6