2,2-dimethyl-N-[1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase ID: 705831
• Molecular Formular: C23H30N6O
• Molecular Mass: 406.5239
• Monoisotopic Mass: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2n(ccc2)c2cnccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C23H30N6O/c1-23(2,3)22(30)26-21-8-12-25-29(21)18-9-14-27(15-10-18)17-20-7-5-13-28(20)19-6-4-11-24-16-19/h4-8,11-13,16,18H,9-10,14-15,17H2,1-3H3,(H,26,30)
• InChIKey: NLZONAITWZOBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[2-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]propanamide
• Synonyms: 2,2-dimethyl-N-[1-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1471613
• LogD (pH = 7.4): 2.0317903
• Log P: 2.9427702
• Molar Refractivity: 140.3168 cm^3
• Polarizability: 45.98991 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: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -5.28
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6