1-(furan-2-ylmethyl)-3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}urea

• ChemBase ID: 627108
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1c(N2CC(CNC(=O)NCc3occc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCc1ccco1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H21N5O3/c1-20-15(22)7-13(9-19-20)21-5-4-12(11-21)8-17-16(23)18-10-14-3-2-6-24-14/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H2,17,18,23)
• InChIKey: ZUILLWQFKHGHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-3-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}urea
• Synonyms: N-(2-furylmethyl)-N'-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.349776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63521135
• LogD (pH = 7.4): -0.63521016
• Log P: -0.6352101
• Molar Refractivity: 90.0725 cm^3
• Polarizability: 33.082283 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.3
• LOG S: -3.18
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 5