N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 416015
• Molecular Formular: C25H23N5O2
• Molecular Mass: 425.48242
• Monoisotopic Mass: 425.185175
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccn1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H23N5O2/c31-24(18-30-17-21(15-28-30)29-25(32)23-13-7-8-14-26-23)27-16-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-15,17,22H,16,18H2,(H,27,31)(H,29,32)
• InChIKey: LJAFUJSGKSRWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}pyrazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-(1-{2-[(2,2-diphenylethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.10481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0677755
• LogD (pH = 7.4): 3.0677953
• Log P: 3.0677965
• Molar Refractivity: 134.7037 cm^3
• Polarizability: 46.613945 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.15
• LOG S: -5.83
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8