(2S)-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 407807
• Molecular Formular: C15H18ClN5O2
• Molecular Mass: 335.78872
• Monoisotopic Mass: 335.11490252
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(c(n2ncnc2)cc1)Cl
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(c(c1)Cl)n1cncn1
• InChI: InChI=1S/C15H18ClN5O2/c1-23-8-12-3-2-6-20(12)15(22)19-11-4-5-14(13(16)7-11)21-10-17-9-18-21/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,19,22)/t12-/m0/s1
• InChIKey: TZFABOWURRXLHM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7466003
• LogD (pH = 7.4): 1.7466941
• Log P: 1.7466954
• Molar Refractivity: 89.9864 cm^3
• Polarizability: 33.63895 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.57
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4