(2S)-N-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 347419
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n(ncc1c1ccccc1)C(C)(C)C)NC(=O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1c(cnn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-20(2,3)24-18(17(13-21-24)15-9-6-5-7-10-15)22-19(25)23-12-8-11-16(23)14-26-4/h5-7,9-10,13,16H,8,11-12,14H2,1-4H3,(H,22,25)/t16-/m0/s1
• InChIKey: DCFWPERMTMQPBZ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-(2-tert-butyl-4-phenylpyrazol-3-yl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-2-(methoxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9963255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9616623
• LogD (pH = 7.4): 2.9616866
• Log P: 2.9616878
• Molar Refractivity: 114.7443 cm^3
• Polarizability: 40.563347 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.15
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5