5-amino-N-benzyl-N-(prop-2-en-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 567460
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c1(cc([nH]n1)N)C(=O)N(Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1n[nH]c(c1)N)Cc1ccccc1
• InChI: InChI=1S/C14H16N4O/c1-2-8-18(10-11-6-4-3-5-7-11)14(19)12-9-13(15)17-16-12/h2-7,9H,1,8,10H2,(H3,15,16,17)
• InChIKey: OUGOLCYGWKZIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-benzyl-N-(prop-2-en-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-benzyl-N-(prop-2-en-1-yl)-1H-pyrazole-3-carboxamide
• Synonyms: N-allyl-5-amino-N-benzyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.621006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6772934
• LogD (pH = 7.4): 1.6771051
• Log P: 1.6773605
• Molar Refractivity: 75.9742 cm^3
• Polarizability: 27.829178 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.67
• LOG S: -1.64
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5