2-butyl-4-methyl-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 753804
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: N1(C(=O)Nc2[nH]c(nn2)c2cc(ccc2)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1nnc([nH]1)c1cccc(c1)C
• InChI: InChI=1S/C19H26N6O2/c1-4-5-9-15-17(26)24(3)10-11-25(15)19(27)21-18-20-16(22-23-18)14-8-6-7-13(2)12-14/h6-8,12,15H,4-5,9-11H2,1-3H3,(H2,20,21,22,23,27)
• InChIKey: MFAKHLHXZBQHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-4-methyl-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 2-butyl-4-methyl-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3-oxopiperazine-1-carboxamide
• Synonyms: 2-butyl-4-methyl-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7936277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.393573
• LogD (pH = 7.4): 2.26878
• Log P: 2.3955746
• Molar Refractivity: 116.1293 cm^3
• Polarizability: 39.541042 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.1
• LOG S: -5.4
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5