1-(2-aminoethyl)-N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 431116
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: c1(nnn(c1)CCN)C(=O)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N[C@H]1CCC[C@H]1Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O/c18-14-6-4-12(5-7-14)10-13-2-1-3-15(13)20-17(24)16-11-23(9-8-19)22-21-16/h4-7,11,13,15H,1-3,8-10,19H2,(H,20,24)/t13-,15-/m0/s1
• InChIKey: NNFFENUZJLGUQD-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.840065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.87580687
• LogD (pH = 7.4): -0.047784954
• Log P: 2.1241622
• Molar Refractivity: 100.6685 cm^3
• Polarizability: 33.83987 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.65
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6