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

• ChemBase ID: 772502
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)nnn(c1)CCN1CCNCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C18H25N7O/c26-18(25-9-3-5-17(25)15-4-1-2-6-20-15)16-14-24(22-21-16)13-12-23-10-7-19-8-11-23/h1-2,4,6,14,17,19H,3,5,7-13H2
• InChIKey: XFXSHEAKJZGDJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.767999
• LogD (pH = 7.4): -1.4315237
• Log P: 0.3928153
• Molar Refractivity: 109.8125 cm^3
• Polarizability: 37.740746 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