({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase ID: 404830
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(ncn[nH]1)C(NCc1cc(c(cc1)OCCN1CCCC1)OC)C
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CNC(c1[nH]ncn1)C
• InChI: InChI=1S/C18H27N5O2/c1-14(18-20-13-21-22-18)19-12-15-5-6-16(17(11-15)24-2)25-10-9-23-7-3-4-8-23/h5-6,11,13-14,19H,3-4,7-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: FSSRPBZDCYZFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC Traditional name: ({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• Synonyms: N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.097032
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7059047
• LogD (pH = 7.4): 0.24319273
• Log P: 0.7159139
• Molar Refractivity: 99.0875 cm^3
• Polarizability: 37.937164 Å^3
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.99
• LOG S: -1.55
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 9