N-(cyclobutylmethyl)-3-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 626644
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C21H27N3O3/c1-26-17-8-3-7-16(11-17)20-19(12-22-23-20)21(25)24(13-15-5-2-6-15)14-18-9-4-10-27-18/h3,7-8,11-12,15,18H,2,4-6,9-10,13-14H2,1H3,(H,22,23)
• InChIKey: YVXNFIWTWJZEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclobutylmethyl)-3-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(cyclobutylmethyl)-3-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-(cyclobutylmethyl)-3-(3-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.607642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0945346
• LogD (pH = 7.4): 3.094294
• Log P: 3.0945616
• Molar Refractivity: 104.6423 cm^3
• Polarizability: 41.091022 Å^3
• Polar Surface Area: 67.45 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: 1.8
• LOG S: -3.43
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7