{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})amine

• ChemBase ID: 403998
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c2c(c[nH]n2)CNCC2CN(CC2)CCOC)oc2c(c1)cccc2
• Canonical SMILES: COCCN1CCC(C1)CNCc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-25-9-8-24-7-6-15(14-24)11-21-12-17-13-22-23-20(17)19-10-16-4-2-3-5-18(16)26-19/h2-5,10,13,15,21H,6-9,11-12,14H2,1H3,(H,22,23)
• InChIKey: XHVCFEJSKVVIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})amine
• Synonyms: 1-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6248455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5661447
• LogD (pH = 7.4): -1.1224732
• Log P: 1.9853983
• Molar Refractivity: 103.089 cm^3
• Polarizability: 42.113487 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -2.65
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 7