2-[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 608914
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC=C(c2cn(nc2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCC(=CC1)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C22H26N6O/c1-17-21(15-26(2)25-17)24-22(29)16-27-10-8-19(9-11-27)20-12-23-28(14-20)13-18-6-4-3-5-7-18/h3-8,12,14-15H,9-11,13,16H2,1-2H3,(H,24,29)
• InChIKey: BWRHZPIVAFRLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(1-benzylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
• Synonyms: 2-[4-(1-benzyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.32739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2117078
• LogD (pH = 7.4): 1.9487457
• Log P: 1.9742686
• Molar Refractivity: 138.8425 cm^3
• Polarizability: 43.133465 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.61
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6