N-[(3S,5S)-5-(diethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 850060
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2n[nH]cc2)C1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C16H25N5O3S/c1-4-20(5-2)16(24)13-8-11(9-21(13)14(22)10-25-3)18-15(23)12-6-7-17-19-12/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,17,19)(H,18,23)/t11-,13-/m0/s1
• InChIKey: BMOAMEQBEKWVDP-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: (4S)-N,N-diethyl-1-[(methylthio)acetyl]-4-[(1H-pyrazol-3-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.424316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4111764
• LogD (pH = 7.4): -0.41517982
• Log P: -0.41112313
• Molar Refractivity: 97.6283 cm^3
• Polarizability: 36.912193 Å^3
• Polar Surface Area: 98.4 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: -1.2
• LOG S: -2.16
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 7