(2S)-N-[4-(3-methoxyphenyl)phenyl]-1-(1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 614833
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: N1(C(=O)c2n[nH]cc2)[C@H](C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)[C@@H]1CCCN1C(=O)c1n[nH]cc1
• InChI: InChI=1S/C22H22N4O3/c1-29-18-5-2-4-16(14-18)15-7-9-17(10-8-15)24-21(27)20-6-3-13-26(20)22(28)19-11-12-23-25-19/h2,4-5,7-12,14,20H,3,6,13H2,1H3,(H,23,25)(H,24,27)/t20-/m0/s1
• InChIKey: GWUDXTRCKUQIFP-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-(1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-(1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methoxybiphenyl-4-yl)-1-(1H-pyrazol-3-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.25897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9808562
• LogD (pH = 7.4): 2.9802697
• Log P: 2.9808657
• Molar Refractivity: 111.4928 cm^3
• Polarizability: 42.706642 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.93
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5