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

• ChemBase ID: 580165
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1(ncc(c1)C1=CCN(Cc2oc(C(=O)NC)cc2)CC1)c1ncccc1C
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC(=CC1)c1cnn(c1)c1ncccc1C
• InChI: InChI=1S/C21H23N5O2/c1-15-4-3-9-23-20(15)26-13-17(12-24-26)16-7-10-25(11-8-16)14-18-5-6-19(28-18)21(27)22-2/h3-7,9,12-13H,8,10-11,14H2,1-2H3,(H,22,27)
• InChIKey: GGGCBOXBNSLKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5236573
• LogD (pH = 7.4): 1.9372457
• Log P: 2.1054823
• Molar Refractivity: 109.8853 cm^3
• Polarizability: 40.421852 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -3.24
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5