N-[(3R,5S)-1-butyl-5-(methylcarbamoyl)pyrrolidin-3-yl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 530027
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N[C@@H]1C[C@H](N(C1)CCCC)C(=O)NC
• Canonical SMILES: CCCCN1C[C@@H](C[C@H]1C(=O)NC)NC(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C18H25N5O2S/c1-3-4-6-23-10-13(8-16(23)18(25)19-2)20-17(24)15-9-14(21-22-15)12-5-7-26-11-12/h5,7,9,11,13,16H,3-4,6,8,10H2,1-2H3,(H,19,25)(H,20,24)(H,21,22)/t13-,16+/m1/s1
• InChIKey: GKBFZLLGULAPRW-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-1-butyl-5-(methylcarbamoyl)pyrrolidin-3-yl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-1-butyl-5-(methylcarbamoyl)pyrrolidin-3-yl]-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• Synonyms: (4R)-1-butyl-N-methyl-4-({[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}amino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2709875
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.33394495
• LogD (pH = 7.4): 1.214709
• Log P: 1.3781912
• Molar Refractivity: 102.4761 cm^3
• Polarizability: 40.01684 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.18
• LOG S: -3.4
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7