1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(prop-2-en-1-yl)pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 533176
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CC=C)C(=O)NCC)cn(nc1)CC
• Canonical SMILES: C=CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cnn(c1)CC
• InChI: InChI=1S/C16H25N5O2/c1-4-7-20-11-13(8-14(20)16(23)17-5-2)19-15(22)12-9-18-21(6-3)10-12/h4,9-10,13-14H,1,5-8,11H2,2-3H3,(H,17,23)(H,19,22)/t13-,14-/m0/s1
• InChIKey: USFXEVBBGYBBKH-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(prop-2-en-1-yl)pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(prop-2-en-1-yl)pyrrolidin-3-yl]pyrazole-4-carboxamide
• Synonyms: (4S)-1-allyl-N-ethyl-4-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.499167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8157629
• LogD (pH = 7.4): -0.03506048
• Log P: -0.0061925976
• Molar Refractivity: 100.7309 cm^3
• Polarizability: 33.779358 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.32
• LOG S: -2.57
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7