(2S,4R)-4-benzamido-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 505763
• Molecular Formular: C19H24ClN5O2
• Molecular Mass: 389.87916
• Monoisotopic Mass: 389.16185271
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)[C@H]1NC[C@H](NC(=O)c2ccccc2)C1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1ccccc1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C19H24ClN5O2/c1-12-17(20)13(2)25(24-12)9-8-21-19(27)16-10-15(11-22-16)23-18(26)14-6-4-3-5-7-14/h3-7,15-16,22H,8-11H2,1-2H3,(H,21,27)(H,23,26)/t15-,16+/m1/s1
• InChIKey: KDVNOACIZRBYDT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-benzamido-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-benzamido-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-(benzoylamino)-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352278
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1271036
• LogD (pH = 7.4): -0.6417372
• Log P: 0.90259075
• Molar Refractivity: 115.4113 cm^3
• Polarizability: 39.920906 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.81
• LOG S: -3.59
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 6