3-({[2-(1H-pyrazol-1-yl)phenyl]methyl}amino)-N-(pyridin-3-yl)propanamide

• ChemBase ID: 687851
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n1(nccc1)c1c(CNCCC(=O)Nc2cnccc2)cccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCNCc1ccccc1n1cccn1
• InChI: InChI=1S/C18H19N5O/c24-18(22-16-6-3-9-19-14-16)8-11-20-13-15-5-1-2-7-17(15)23-12-4-10-21-23/h1-7,9-10,12,14,20H,8,11,13H2,(H,22,24)
• InChIKey: YKNVIOCSNDKNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(1H-pyrazol-1-yl)phenyl]methyl}amino)-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-({[2-(pyrazol-1-yl)phenyl]methyl}amino)-N-(pyridin-3-yl)propanamide
• Synonyms: 3-{[2-(1H-pyrazol-1-yl)benzyl]amino}-N-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5657456
• LogD (pH = 7.4): -0.15368424
• Log P: 1.5490386
• Molar Refractivity: 94.5721 cm^3
• Polarizability: 36.194767 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -3.42
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7