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

• ChemBase ID: 792340
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCn1nccc1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C20H25N7O/c28-20(17-4-1-8-21-16-17)24-19-5-10-23-27(19)18-6-14-25(15-7-18)11-3-13-26-12-2-9-22-26/h1-2,4-5,8-10,12,16,18H,3,6-7,11,13-15H2,(H,24,28)
• InChIKey: AOJUUSCCVXOWLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002391
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5826738
• LogD (pH = 7.4): -1.0489368
• Log P: 0.68095607
• Molar Refractivity: 130.9002 cm^3
• Polarizability: 40.62892 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.54
• LOG S: -4.21
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7