N-(2-{4-[3-cyclopropyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]phenoxy}ethyl)acetamide

• ChemBase ID: 461358
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c(nn(c1c1ccc(cc1)OCCNC(=O)C)CCO)C1CC1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)OCCNC(=O)C)C1CC1
• InChI: InChI=1S/C17H22N4O3/c1-12(23)18-8-11-24-15-6-4-14(5-7-15)17-19-16(13-2-3-13)20-21(17)9-10-22/h4-7,13,22H,2-3,8-11H2,1H3,(H,18,23)
• InChIKey: DYNXPACZDIDHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[3-cyclopropyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]phenoxy}ethyl)acetamide
• IUPAC Traditional name: N-(2-{4-[5-cyclopropyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenoxy}ethyl)acetamide
• Synonyms: N-(2-{4-[3-cyclopropyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]phenoxy}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.89897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1419653
• LogD (pH = 7.4): 1.1420237
• Log P: 1.1420244
• Molar Refractivity: 111.4098 cm^3
• Polarizability: 34.72431 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -2.99
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 8