(2S)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 508477
• Molecular Formular: C18H21N7OS
• Molecular Mass: 383.47064
• Monoisotopic Mass: 383.15282933
• SMILES: n1nn(cn1)CCCN1[C@H](C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1CCCn1cnnn1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C18H21N7OS/c26-18(21-15-6-4-14(5-7-15)16-11-27-13-19-16)17-3-1-8-24(17)9-2-10-25-12-20-22-23-25/h4-7,11-13,17H,1-3,8-10H2,(H,21,26)/t17-/m0/s1
• InChIKey: PUKNOSYARLFLKZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[3-(1H-tetrazol-1-yl)propyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065548
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.38263622
• LogD (pH = 7.4): 1.2727306
• Log P: 1.6532234
• Molar Refractivity: 118.0399 cm^3
• Polarizability: 40.361946 Å^3
• Polar Surface Area: 88.83 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: 1.5
• LOG S: -3.28
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7