N-(1-methyl-1H-pyrazol-5-yl)-4-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzamide

• ChemBase ID: 743225
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(NC(=O)c2ccc(CN3[C@@H](C=CC[C@H]3CC=C)C)cc2)n(ncc1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1ccc(cc1)C(=O)Nc1ccnn1C)C
• InChI: InChI=1S/C21H26N4O/c1-4-6-19-8-5-7-16(2)25(19)15-17-9-11-18(12-10-17)21(26)23-20-13-14-22-24(20)3/h4-5,7,9-14,16,19H,1,6,8,15H2,2-3H3,(H,23,26)/t16-,19-/m1/s1
• InChIKey: MRCLWFOZEARHET-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-5-yl)-4-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzamide
• IUPAC Traditional name: 4-{[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}-N-(2-methylpyrazol-3-yl)benzamide
• Synonyms: 4-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}-N-(1-methyl-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.360418
• LogD (pH = 7.4): 1.8268291
• Log P: 3.6642835
• Molar Refractivity: 119.4022 cm^3
• Polarizability: 40.24465 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.53
• LOG S: -4.77
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6