[3-(1H-imidazol-1-yl)propyl]({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 566773
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: n1ccc(cc1)CN(Cc1ccc(o1)c1[nH]ncc1)CCCn1ccnc1
• InChI: InChI=1S/C20H22N6O/c1(11-25-13-10-22-16-25)12-26(14-17-4-7-21-8-5-17)15-18-2-3-20(27-18)19-6-9-23-24-19/h2-10,13,16H,1,11-12,14-15H2,(H,23,24)
• InChIKey: XUTRIMUODDNYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)propyl]({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [3-(imidazol-1-yl)propyl]({[5-(2H-pyrazol-3-yl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine
• Synonyms: 3-(1H-imidazol-1-yl)-N-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-N-(pyridin-4-ylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.227593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0741127
• LogD (pH = 7.4): 0.15711533
• Log P: 1.1217917
• Molar Refractivity: 104.8318 cm^3
• Polarizability: 40.710434 Å^3
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -1.31
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 9