N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 660858
• Molecular Formular: C14H17FN4OS
• Molecular Mass: 308.3743832
• Monoisotopic Mass: 308.1107104
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C14H17FN4OS/c1-19-12(13-3-2-4-21-13)6-11(18-19)14(20)17-8-10-5-9(15)7-16-10/h2-4,6,9-10,16H,5,7-8H2,1H3,(H,17,20)/t9-,10-/m0/s1
• InChIKey: CCRNBVKONKOPQF-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-methyl-5-(thiophen-2-yl)pyrazole-3-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-methyl-5-(2-thienyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9530907
• LogD (pH = 7.4): -0.43331295
• Log P: 1.0502024
• Molar Refractivity: 90.0295 cm^3
• Polarizability: 31.071402 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.23
• LOG S: -2.96
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4