N,3-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 772585
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: c1([nH]nc(c1)C)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C13H19N5O/c1-10-7-12(16-15-10)13(19)17(2)6-4-5-11-8-14-18(3)9-11/h7-9H,4-6H2,1-3H3,(H,15,16)
• InChIKey: IUVXMFFBUYRHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2H-pyrazole-3-carboxamide
• Synonyms: N,3-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: -0.63
• LOG S: -1.88

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.851652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51206815
• LogD (pH = 7.4): 0.51085836
• Log P: 0.5123566
• Molar Refractivity: 85.9582 cm^3
• Polarizability: 27.288002 Å^3
• Polar Surface Area: 66.81 Å^2