1-methyl-N-[3-(propan-2-yloxy)propyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 512494
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(c2cc(n(n2)C)C(=O)NCCCOC(C)C)c(nn(c1C)C)C
• Canonical SMILES: CC(OCCCNC(=O)c1cc(nn1C)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-11(2)24-9-7-8-18-17(23)15-10-14(20-22(15)6)16-12(3)19-21(5)13(16)4/h10-11H,7-9H2,1-6H3,(H,18,23)
• InChIKey: MNJNZTNRWBPKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(propan-2-yloxy)propyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• Synonyms: N-(3-isopropoxypropyl)-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.652257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97263134
• LogD (pH = 7.4): 0.97364485
• Log P: 0.9736578
• Molar Refractivity: 117.2991 cm^3
• Polarizability: 36.530968 Å^3
• Polar Surface Area: 73.97 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: 0.69
• LOG S: -2.22
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 7