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

• ChemBase ID: 850117
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C16H21N5O2/c1-23-10-15-6-3-7-21(15)16(22)19-14-5-2-4-13(8-14)9-20-12-17-11-18-20/h2,4-5,8,11-12,15H,3,6-7,9-10H2,1H3,(H,19,22)/t15-/m0/s1
• InChIKey: DZEIKDQRBAUHFO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.302042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2089428
• LogD (pH = 7.4): 1.209162
• Log P: 1.2091653
• Molar Refractivity: 100.3359 cm^3
• Polarizability: 32.81791 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.16
• LOG S: -2.67
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5