N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 591437
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCCC2)C)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-26(15-20-18-10-6-3-7-11-19(18)23-24-20)22(27)21-14-17(25-28-21)13-12-16-8-4-2-5-9-16/h2,4-5,8-9,14H,3,6-7,10-13,15H2,1H3,(H,23,24)
• InChIKey: QZHUVCDEIUFAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-3-(2-phenylethyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7369962
• LogD (pH = 7.4): 3.7371075
• Log P: 3.737109
• Molar Refractivity: 110.0562 cm^3
• Polarizability: 40.683136 Å^3
• Polar Surface Area: 75.02 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: 3.28
• LOG S: -5.87
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6