N1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide

• ChemBase ID: 688663
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(c(nn(c1)CC)C)NC(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: CCn1nc(c(c1)NC(=O)N1CCC(CC1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C18H25N5O3/c1-3-23-12-16(13(2)21-23)20-18(25)22-8-6-14(7-9-22)17(24)19-11-15-5-4-10-26-15/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: LKEYLOSBXKYMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N1-(1-ethyl-3-methylpyrazol-4-yl)-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide
• Synonyms: N~1~-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N~4~-(2-furylmethyl)piperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.206787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51514107
• LogD (pH = 7.4): 0.51529765
• Log P: 0.5153648
• Molar Refractivity: 109.7389 cm^3
• Polarizability: 36.564297 Å^3
• Polar Surface Area: 92.4 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: 0.46
• LOG S: -2.21
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 5