2-methyl-4-(4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}phenyl)butan-2-ol

• ChemBase ID: 694893
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C20H29N5O2/c1-20(2,27)8-7-17-3-5-18(6-4-17)19(26)24-12-9-23(10-13-24)11-14-25-16-21-15-22-25/h3-6,15-16,27H,7-14H2,1-2H3
• InChIKey: MYOBKIZEWRMTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-[4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)phenyl]-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35399398
• LogD (pH = 7.4): 1.2809788
• Log P: 1.3244509
• Molar Refractivity: 118.3753 cm^3
• Polarizability: 40.203022 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -3.17
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 7