propan-2-yl 5-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanamido]-2-chlorobenzoate

• ChemBase ID: 528859
• Molecular Formular: C15H18ClN5O3
• Molecular Mass: 351.78812
• Monoisotopic Mass: 351.10981714
• SMILES: n1c([nH]nc1CCC(=O)Nc1cc(C(=O)OC(C)C)c(cc1)Cl)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)OC(C)C)Cl)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H18ClN5O3/c1-8(2)24-14(23)10-7-9(3-4-11(10)16)18-13(22)6-5-12-19-15(17)21-20-12/h3-4,7-8H,5-6H2,1-2H3,(H,18,22)(H3,17,19,20,21)
• InChIKey: QBXZVFKRVVCJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanamido]-2-chlorobenzoate
• IUPAC Traditional name: isopropyl 5-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanamido]-2-chlorobenzoate
• Synonyms: isopropyl 5-{[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]amino}-2-chlorobenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454672
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.689847
• LogD (pH = 7.4): 2.6859646
• Log P: 2.7220035
• Molar Refractivity: 92.8857 cm^3
• Polarizability: 33.808784 Å^3
• Polar Surface Area: 122.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.04
• LOG S: -3.5
• Polar Surface Area: 122.99 Å^2
• Rotatable Bonds: 7