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

• ChemBase ID: 846692
• Molecular Formular: C24H25N7O
• Molecular Mass: 427.5016
• Monoisotopic Mass: 427.21205846
• SMILES: c1(n(ncc1)C1CCN(Cc2n(ccc2)c2cnccc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C24H25N7O/c32-24(19-4-1-10-25-16-19)28-23-7-12-27-31(23)20-8-14-29(15-9-20)18-22-6-3-13-30(22)21-5-2-11-26-17-21/h1-7,10-13,16-17,20H,8-9,14-15,18H2,(H,28,32)
• InChIKey: AAAPCWZLHALVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.00234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.018939
• LogD (pH = 7.4): 0.8695424
• Log P: 1.7797358
• Molar Refractivity: 145.128 cm^3
• Polarizability: 47.29409 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.74
• LOG S: -4.84
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6