(2S)-2-(morpholine-4-carbonyl)-N-(trimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 862738
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCOCC1)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H25N5O3/c1-11-14(12(2)19(3)18-11)17-16(23)21-6-4-5-13(21)15(22)20-7-9-24-10-8-20/h13H,4-10H2,1-3H3,(H,17,23)/t13-/m0/s1
• InChIKey: NNBPJAZRAWOXGP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(morpholine-4-carbonyl)-N-(trimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(morpholine-4-carbonyl)-N-(trimethylpyrazol-4-yl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(morpholin-4-ylcarbonyl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.263036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39953488
• LogD (pH = 7.4): -0.39886537
• Log P: -0.39879954
• Molar Refractivity: 102.0967 cm^3
• Polarizability: 33.6995 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -2.68
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2