1-(2-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase ID: 369787
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)nnn(c1)CCN1CCNCC1
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C18H25N7O/c26-18(25-8-2-4-17(25)15-3-1-5-20-13-15)16-14-24(22-21-16)12-11-23-9-6-19-7-10-23/h1,3,5,13-14,17,19H,2,4,6-12H2
• InChIKey: UAQOFPMFRPQCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC Traditional name: 1-(2-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• Synonyms: 1-(2-{4-[(2-pyridin-3-ylpyrrolidin-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0559905
• LogD (pH = 7.4): -1.6659592
• Log P: 0.15915418
• Molar Refractivity: 110.2596 cm^3
• Polarizability: 37.73984 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.75
• LOG S: -0.31
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5