3-(cyclobutylmethyl)-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-(oxolan-2-ylmethyl)urea

• ChemBase ID: 342492
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(N(CC1OCCC1)CC1CCC1)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)NC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C21H29N5O2/c1-15-22-20(25-24-15)12-16-7-9-18(10-8-16)23-21(27)26(13-17-4-2-5-17)14-19-6-3-11-28-19/h7-10,17,19H,2-6,11-14H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: SKUUWOFWMJBFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclobutylmethyl)-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 3-(cyclobutylmethyl)-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-(oxolan-2-ylmethyl)urea
• Synonyms: N-(cyclobutylmethyl)-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.240921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.967155
• LogD (pH = 7.4): 1.9699533
• Log P: 1.9700453
• Molar Refractivity: 110.9631 cm^3
• Polarizability: 41.214386 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -3.3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7