3-cyclopropyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 819308
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H22N4O2/c23-18(17-10-16(20-21-17)13-6-7-13)22(12-15-5-3-9-24-15)11-14-4-1-2-8-19-14/h1-2,4,8,10,13,15H,3,5-7,9,11-12H2,(H,20,21)
• InChIKey: BHBJTAKJAOYNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.678544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3956636
• LogD (pH = 7.4): 1.410998
• Log P: 1.4134513
• Molar Refractivity: 90.6736 cm^3
• Polarizability: 34.41307 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -1.54
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6