N-{1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide

• ChemBase ID: 683737
• Molecular Formular: C23H24N6O
• Molecular Mass: 400.47626
• Monoisotopic Mass: 400.20115942
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24N6O/c30-23(18-5-3-10-24-15-18)27-22-7-11-25-29(22)20-8-12-28(13-9-20)16-19-14-17-4-1-2-6-21(17)26-19/h1-7,10-11,14-15,20,26H,8-9,12-13,16H2,(H,27,30)
• InChIKey: LNIAXEBFOZRKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.001389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58385164
• LogD (pH = 7.4): 1.1919578
• Log P: 2.1346517
• Molar Refractivity: 128.619 cm^3
• Polarizability: 45.422016 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -5.11
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5