N-[(3R,4S)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase ID: 841239
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: N1(C[C@H](NC(=O)C2CCC2)[C@H](C1)CCC)Cc1cn(nc1)CC=C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCC1)Cc1cnn(c1)CC=C
• InChI: InChI=1S/C19H30N4O/c1-3-6-17-13-22(11-15-10-20-23(12-15)9-4-2)14-18(17)21-19(24)16-7-5-8-16/h4,10,12,16-18H,2-3,5-9,11,13-14H2,1H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: RLTIAUSPQTUBOA-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
• Synonyms: N-{(3R*,4S*)-1-[(1-allyl-1H-pyrazol-4-yl)methyl]-4-propyl-3-pyrrolidinyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24661738
• LogD (pH = 7.4): 2.0000165
• Log P: 2.636643
• Molar Refractivity: 108.2456 cm^3
• Polarizability: 37.633156 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.23
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8