5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(furan-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 710093
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCc1occc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCCc1ccco1
• InChI: InChI=1S/C16H19N5O2/c1-11-8-12(2)21(20-11)10-13-9-15(19-18-13)16(22)17-6-5-14-4-3-7-23-14/h3-4,7-9H,5-6,10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: SBAASYRGRURKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(furan-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(furan-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(2-furyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.252146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9821047
• LogD (pH = 7.4): 0.9298842
• Log P: 0.98554176
• Molar Refractivity: 98.3521 cm^3
• Polarizability: 31.848236 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -5.41
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 6