(2S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 463537
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: c1(C(=O)N2[C@H](C(=O)Nc3cc(n4nccc4)ccc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1sc(nc1C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H21N5O2S/c1-13-18(28-14(2)22-13)20(27)24-10-4-8-17(24)19(26)23-15-6-3-7-16(12-15)25-11-5-9-21-25/h3,5-7,9,11-12,17H,4,8,10H2,1-2H3,(H,23,26)/t17-/m0/s1
• InChIKey: NMKXTWBIEGIFPF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9326183
• LogD (pH = 7.4): 1.9327602
• Log P: 1.9327629
• Molar Refractivity: 108.9644 cm^3
• Polarizability: 40.84328 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.55
• LOG S: -2.55
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4