2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 751290
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: n12c(nnc1CCC2)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H19N5O2S/c1-15(2,17-13(21)10-5-4-8-23-10)14(22)16-9-12-19-18-11-6-3-7-20(11)12/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,22)(H,17,21)
• InChIKey: MKYTZALORYNTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: 2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-{2-[(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14877807
• LogD (pH = 7.4): 0.14914387
• Log P: 0.14915209
• Molar Refractivity: 88.277 cm^3
• Polarizability: 32.515007 Å^3
• Polar Surface Area: 88.91 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: -0.52
• LOG S: -2.5
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5