methyl (2S,4R)-4-[2-(1H-pyrazol-1-yl)benzamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase ID: 341235
• Molecular Formular: C21H22N4O3S
• Molecular Mass: 410.48938
• Monoisotopic Mass: 410.14126158
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(n3nccc3)cccc2)C1)Cc1cscc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)NC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C21H22N4O3S/c1-28-21(27)19-11-16(13-24(19)12-15-7-10-29-14-15)23-20(26)17-5-2-3-6-18(17)25-9-4-8-22-25/h2-10,14,16,19H,11-13H2,1H3,(H,23,26)/t16-,19+/m1/s1
• InChIKey: QUMBVWXAFPQXTO-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[2-(1H-pyrazol-1-yl)benzamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[2-(pyrazol-1-yl)benzamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-{[2-(1H-pyrazol-1-yl)benzoyl]amino}-1-(3-thienylmethyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.201873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.01688
• LogD (pH = 7.4): 2.4320157
• Log P: 2.440976
• Molar Refractivity: 111.2979 cm^3
• Polarizability: 42.95201 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.19
• LOG S: -4.84
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6