1-[3-(furan-2-yl)phenyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidin-4-amine

• ChemBase ID: 573968
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n12c(nnc1CCC2)CNC1CCN(c2cc(c3occc3)ccc2)CC1
• Canonical SMILES: c1cc(cc(c1)c1ccco1)N1CCC(CC1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C21H25N5O/c1-4-16(19-6-3-13-27-19)14-18(5-1)25-11-8-17(9-12-25)22-15-21-24-23-20-7-2-10-26(20)21/h1,3-6,13-14,17,22H,2,7-12,15H2
• InChIKey: VJKVXFDKDRCMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)phenyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidin-4-amine
• IUPAC Traditional name: 1-[3-(furan-2-yl)phenyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidin-4-amine
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[3-(2-furyl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5296251
• LogD (pH = 7.4): 1.1871647
• Log P: 1.7249815
• Molar Refractivity: 107.5134 cm^3
• Polarizability: 41.30089 Å^3
• Polar Surface Area: 59.12 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: 1.87
• LOG S: -2.44
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 5