2-{[3-({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase ID: 458264
• Molecular Formular: C16H21N5O4
• Molecular Mass: 347.36904
• Monoisotopic Mass: 347.15935418
• SMILES: n1(c(nnc1)CCNC(=O)c1cc(NCC(=O)O)ccc1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C16H21N5O4/c1-25-8-7-21-11-19-20-14(21)5-6-17-16(24)12-3-2-4-13(9-12)18-10-15(22)23/h2-4,9,11,18H,5-8,10H2,1H3,(H,17,24)(H,22,23)
• InChIKey: ZFBUDBGLWRJNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[3-({2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}carbamoyl)phenyl]amino}acetic acid
• Synonyms: ({3-[({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)carbonyl]phenyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5084953
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.5821183
• LogD (pH = 7.4): -4.1079426
• Log P: -1.6360441
• Molar Refractivity: 94.0617 cm^3
• Polarizability: 33.95448 Å^3
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.55
• LOG S: -1.72
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 10