3-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 478906
• Molecular Formular: C11H15N7O2S
• Molecular Mass: 309.3475
• Monoisotopic Mass: 309.10079376
• SMILES: c1(nnn(c1)CCN)C(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C11H15N7O2S/c12-2-5-18-7-8(16-17-18)10(20)13-3-1-9(19)15-11-14-4-6-21-11/h4,6-7H,1-3,5,12H2,(H,13,20)(H,14,15,19)
• InChIKey: VKMFYGLOQWYJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[1-(2-aminoethyl)-1,2,3-triazol-4-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 1-(2-aminoethyl)-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-1H-1,2,3-triazole-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.754044
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8240747
• LogD (pH = 7.4): -2.994689
• Log P: -1.0490191
• Molar Refractivity: 88.6143 cm^3
• Polarizability: 28.529106 Å^3
• Polar Surface Area: 127.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.47
• LOG S: -1.51
• Polar Surface Area: 127.82 Å^2
• Rotatable Bonds: 7