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

• ChemBase ID: 722578
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(n[nH]1)C1CC1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1[nH]nc(c1)C1CC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H25N5O/c1-10(2)22(9-14-11(3)20-21(5)12(14)4)17(23)16-8-15(18-19-16)13-6-7-13/h8,10,13H,6-7,9H2,1-5H3,(H,18,19)
• InChIKey: JWOQAAKMCNEGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.678897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6610497
• LogD (pH = 7.4): 1.660987
• Log P: 1.6632375
• Molar Refractivity: 102.91 cm^3
• Polarizability: 33.75384 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.9
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5