5-ethyl-4-({4-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)furan-2-carboxamide

• ChemBase ID: 509673
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1(ncc(c1)C1=CCN(Cc2cc(oc2CC)C(=O)N)CC1)c1ncccc1
• Canonical SMILES: CCc1oc(cc1CN1CCC(=CC1)c1cnn(c1)c1ccccn1)C(=O)N
• InChI: InChI=1S/C21H23N5O2/c1-2-18-16(11-19(28-18)21(22)27)13-25-9-6-15(7-10-25)17-12-24-26(14-17)20-5-3-4-8-23-20/h3-6,8,11-12,14H,2,7,9-10,13H2,1H3,(H2,22,27)
• InChIKey: RFXGSDBWLNDEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-({4-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 5-ethyl-4-({4-[1-(pyridin-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)furan-2-carboxamide
• Synonyms: 5-ethyl-4-{[4-(1-pyridin-2-yl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30763233
• LogD (pH = 7.4): 1.8858433
• Log P: 2.1704674
• Molar Refractivity: 109.7436 cm^3
• Polarizability: 40.4222 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.51
• LOG S: -4.09
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 6