3-cyclopropyl-N-{[2-(diethylamino)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 372236
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1[nH]nc(c1)C1CC1)CC
• InChI: InChI=1S/C17H23N5O/c1-3-22(4-2)16-13(6-5-9-18-16)11-19-17(23)15-10-14(20-21-15)12-7-8-12/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: BBJZDDGJCLTTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-{[2-(diethylamino)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-{[2-(diethylamino)pyridin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-{[2-(diethylamino)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.71192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4039087
• LogD (pH = 7.4): 2.0790544
• Log P: 2.1058316
• Molar Refractivity: 92.2837 cm^3
• Polarizability: 33.736427 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -3.04
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7