2-{4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 462489
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H25N7O/c21-8-10-27-14-18(23-25-27)20(28)26-9-4-7-16(13-26)19-17(12-22-24-19)11-15-5-2-1-3-6-15/h1-3,5-6,12,14,16H,4,7-11,13,21H2,(H,22,24)
• InChIKey: PQBMANMZUHIVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5422559
• LogD (pH = 7.4): -0.71439236
• Log P: 1.4578604
• Molar Refractivity: 119.8339 cm^3
• Polarizability: 40.478233 Å^3
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.1
• LOG S: -3.19
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 6