1-methyl-3-(2-methylpropyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 611543
• Molecular Formular: C14H22N6O
• Molecular Mass: 290.36408
• Monoisotopic Mass: 290.18550935
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCCn1nncc1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCCCn1ccnn1)C
• InChI: InChI=1S/C14H22N6O/c1-11(2)9-12-10-13(19(3)17-12)14(21)15-5-4-7-20-8-6-16-18-20/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,15,21)
• InChIKey: HJDLNFDIKKFISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylpropyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-(2-methylpropyl)-N-[3-(1,2,3-triazol-1-yl)propyl]pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-1-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4422035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8674863
• LogD (pH = 7.4): 0.8675807
• Log P: 0.86758196
• Molar Refractivity: 103.3968 cm^3
• Polarizability: 30.107235 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -1.66
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7